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OTAVA-ZINC01932987

 MMsINC code: MMs02569105
Type: Tautomer
Formula: C20H18ClNO2
SMILES:   Clc1ccc(cc1)C=1Oc2c(cccc2)/C(=N/CC2OCCC2)/C=1
InChI:   InChI=1/C20H18ClNO2/c21-15-9-7-14(8-10-15)20-12-18(22-13-16-4-3-11-23-16)17-5-1-2-6-19(17)24-20/h1-2,5-10,12,16H,3-4,11,13H2/b22-18-/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.822 g/mol  logS: -6.07257  SlogP: 4.7416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247065  Sterimol/B1: 3.15102  Sterimol/B2: 3.3691  Sterimol/B3: 3.38402
  Sterimol/B4: 7.90678  Sterimol/L: 18.1676 
 
 Surface and Volume Properties
  Accessible surface: 578.662  Positive charged surface: 332.58  Negative charged surface: 246.082  Volume: 317.875
  Hydrophobic surface: 550.217  Hydrophilic surface: 28.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02569104
OTAVA-ZINC01932987