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IBS-ZINC06756206

 MMsINC code: MMs01968045
Type: Neutral
Formula: C20H18ClNO3
SMILES:   Clc1cc(ccc1)CNCc1c2OC(=O)C3=C(CCC3)c2ccc1O
InChI:   InChI=1/C20H18ClNO3/c21-13-4-1-3-12(9-13)10-22-11-17-18(23)8-7-15-14-5-2-6-16(14)20(24)25-19(15)17/h1,3-4,7-9,22-23H,2,5-6,10-11H2

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Potential Energy
Epot(MMFF94)=76.2107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.821 g/mol  logS: -5.41227  SlogP: 4.7247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860459  Sterimol/B1: 2.56216  Sterimol/B2: 3.64065  Sterimol/B3: 4.3225
  Sterimol/B4: 7.99598  Sterimol/L: 17.0218 
 
 Surface and Volume Properties
  Accessible surface: 611.617  Positive charged surface: 350.905  Negative charged surface: 260.712  Volume: 327.375
  Hydrophobic surface: 491.128  Hydrophilic surface: 120.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01968046
IBS-ZINC06756206