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NCID-ZINC05461530

 MMsINC code: MMs02463967
Type: Neutral
Formula: C23H27N3O7
SMILES:   O(Cc1ccccc1)C(=O)CNC(=O)CNC(=O)C(NC(OCc1ccccc1)=O)C(O)C
InChI:   InChI=1/C23H27N3O7/c1-16(27)21(26-23(31)33-15-18-10-6-3-7-11-18)22(30)25-12-19(28)24-13-20(29)32-14-17-8-4-2-5-9-17/h2-11,16,21,27H,12-15H2,1H3,(H,24,28)(H,25,30)(H,26,31)/t16-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.483 g/mol  logS: -4.25371  SlogP: 1.1708  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0209941  Sterimol/B1: 2.57375  Sterimol/B2: 2.80776  Sterimol/B3: 4.21075
  Sterimol/B4: 8.74272  Sterimol/L: 27.0497 
 
 Surface and Volume Properties
  Accessible surface: 821.746  Positive charged surface: 510.312  Negative charged surface: 311.434  Volume: 431.125
  Hydrophobic surface: 574.069  Hydrophilic surface: 247.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.