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OTAVA-ZINC04424914

 MMsINC code: MMs02584030
Type: Neutral
Formula: C21H20ClNO3
SMILES:   Clc1cc(ccc1)-c1cc2n(CC=C)c(C)c(c2cc1O)C(OCC)=O
InChI:   InChI=1/C21H20ClNO3/c1-4-9-23-13(3)20(21(25)26-5-2)17-12-19(24)16(11-18(17)23)14-7-6-8-15(22)10-14/h4,6-8,10-12,24H,1,5,9H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.848 g/mol  logS: -5.88607  SlogP: 5.60482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819776  Sterimol/B1: 2.61282  Sterimol/B2: 2.87  Sterimol/B3: 5.0227
  Sterimol/B4: 8.47119  Sterimol/L: 17.1395 
 
 Surface and Volume Properties
  Accessible surface: 650.414  Positive charged surface: 347.334  Negative charged surface: 293.017  Volume: 352.375
  Hydrophobic surface: 498.151  Hydrophilic surface: 152.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.