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NCID-ZINC05208907

 MMsINC code: MMs02449375
Type: Neutral
Formula: C26H33N3O8
SMILES:   O(Cc1ccccc1)c1ccc(cc1)CC(NC(=O)C(NC(OC(C)(C)C)=O)CO)C(=O)NCC
(O)=O
InChI:   InChI=1/C26H33N3O8/c1-26(2,3)37-25(35)29-21(15-30)24(34)28-20(23(33)27-14-22(31)32)13-17-9-11-19(12-10-17)36-16-18-7-5-4-6-8-18/h4-12,20-21,30H,13-16H2,1-3H3,(H,27,33)(H,28,34)(H,29,35)(H,31,32)/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.563 g/mol  logS: -4.60765  SlogP: 1.64567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791053  Sterimol/B1: 2.77635  Sterimol/B2: 3.65218  Sterimol/B3: 4.59501
  Sterimol/B4: 15.9212  Sterimol/L: 18.2697 
 
 Surface and Volume Properties
  Accessible surface: 881.982  Positive charged surface: 562.248  Negative charged surface: 319.734  Volume: 485.875
  Hydrophobic surface: 577.665  Hydrophilic surface: 304.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02449376
NCID-ZINC05208907