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PUBCHEM-ZINC05066318

 MMsINC code: MMs03196586
Type: Neutral
Formula: C19H18ClNO2
SMILES:   Clc1cc(ccc1)C(CC(O)=O)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C19H18ClNO2/c1-2-12-5-4-8-15-17(11-21-19(12)15)16(10-18(22)23)13-6-3-7-14(20)9-13/h3-9,11,16,21H,2,10H2,1H3,(H,22,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.811 g/mol  logS: -4.64001  SlogP: 4.99027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214753  Sterimol/B1: 3.08777  Sterimol/B2: 3.69302  Sterimol/B3: 4.90806
  Sterimol/B4: 8.3155  Sterimol/L: 13.2357 
 
 Surface and Volume Properties
  Accessible surface: 561.781  Positive charged surface: 298.433  Negative charged surface: 260.575  Volume: 311
  Hydrophobic surface: 427.857  Hydrophilic surface: 133.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs03196587
PUBCHEM-ZINC05066318