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PUBCHEM-ZINC03742277

 MMsINC code: MMs03067231
Type: Neutral
Formula: C19H18ClNO3
SMILES:   Clc1cc(-c2[nH]c3c(c2CC(O)=O)c(ccc3C)C)c(OC)cc1
InChI:   InChI=1/C19H18ClNO3/c1-10-4-5-11(2)18-17(10)14(9-16(22)23)19(21-18)13-8-12(20)6-7-15(13)24-3/h4-8,21H,9H2,1-3H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.81 g/mol  logS: -5.51989  SlogP: 4.74081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15858  Sterimol/B1: 3.15702  Sterimol/B2: 3.5748  Sterimol/B3: 5.13392
  Sterimol/B4: 8.02867  Sterimol/L: 13.7098 
 
 Surface and Volume Properties
  Accessible surface: 561.069  Positive charged surface: 315.185  Negative charged surface: 242.072  Volume: 319
  Hydrophobic surface: 482.166  Hydrophilic surface: 78.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03067232
PUBCHEM-ZINC03742277