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NCID-ZINC05810688

 MMsINC code: MMs02500241
Type: Neutral
Formula: C23H33N3O6
SMILES:   O(C(=O)CNC(=O)C(NC(=O)C1N(CCC1)C(OCc1ccccc1)=O)C(CC)C)CC
InChI:   InChI=1/C23H33N3O6/c1-4-16(3)20(22(29)24-14-19(27)31-5-2)25-21(28)18-12-9-13-26(18)23(30)32-15-17-10-7-6-8-11-17/h6-8,10-11,16,18,20H,4-5,9,12-15H2,1-3H3,(H,24,29)(H,25,28)/t16-,18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.532 g/mol  logS: -4.38071  SlogP: 2.2642  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0810762  Sterimol/B1: 2.11495  Sterimol/B2: 2.37157  Sterimol/B3: 6.94505
  Sterimol/B4: 9.35234  Sterimol/L: 22.2114 
 
 Surface and Volume Properties
  Accessible surface: 806.341  Positive charged surface: 558.717  Negative charged surface: 247.625  Volume: 440.75
  Hydrophobic surface: 607.826  Hydrophilic surface: 198.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.