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OTAVA-ZINC01984857

 MMsINC code: MMs02577717
Type: Neutral
Formula: C24H23ClN2O3
SMILES:   Clc1cc(NC(=O)C(Oc2ccc(cc2)C(=O)Nc2ccc(cc2)C)C)c(cc1)C
InChI:   InChI=1/C24H23ClN2O3/c1-15-4-10-20(11-5-15)26-24(29)18-7-12-21(13-8-18)30-17(3)23(28)27-22-14-19(25)9-6-16(22)2/h4-14,17H,1-3H3,(H,26,29)(H,27,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.912 g/mol  logS: -7.09757  SlogP: 5.61514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258348  Sterimol/B1: 2.93095  Sterimol/B2: 3.79686  Sterimol/B3: 4.82536
  Sterimol/B4: 6.06188  Sterimol/L: 23.3513 
 
 Surface and Volume Properties
  Accessible surface: 731.867  Positive charged surface: 380.056  Negative charged surface: 351.811  Volume: 401.625
  Hydrophobic surface: 639.945  Hydrophilic surface: 91.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.