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CHEMBLOCK-ZINC01422190

 MMsINC code: MMs00518996
Type: Neutral
Formula: C21H16ClNO2
SMILES:   Clc1cc(cc(OC)c1O)-c1nc2c(c3c(cc2)cccc3)c(c1)C
InChI:   InChI=1/C21H16ClNO2/c1-12-9-18(14-10-16(22)21(24)19(11-14)25-2)23-17-8-7-13-5-3-4-6-15(13)20(12)17/h3-11,24H,1-2H3

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Potential Energy
Epot(MMFF94)=125.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.817 g/mol  logS: -7.14312  SlogP: 5.73102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016737  Sterimol/B1: 2.07084  Sterimol/B2: 2.86213  Sterimol/B3: 3.28815
  Sterimol/B4: 7.79756  Sterimol/L: 16.7784 
 
 Surface and Volume Properties
  Accessible surface: 581.314  Positive charged surface: 313.104  Negative charged surface: 248.976  Volume: 325
  Hydrophobic surface: 507.581  Hydrophilic surface: 73.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.