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LOPAC-ZINC00156826

 MMsINC code: MMs02125381
Type: Neutral
Formula: C19H18ClNO3
SMILES:   Clc1ccc(cc1)Cn1c2c(cc(OC)cc2)c(CC(O)=O)c1C
InChI:   InChI=1/C19H18ClNO3/c1-12-16(10-19(22)23)17-9-15(24-2)7-8-18(17)21(12)11-13-3-5-14(20)6-4-13/h3-9H,10-11H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.81 g/mol  logS: -4.46562  SlogP: 4.55349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111504  Sterimol/B1: 3.40308  Sterimol/B2: 3.81504  Sterimol/B3: 4.65926
  Sterimol/B4: 8.32154  Sterimol/L: 14.6724 
 
 Surface and Volume Properties
  Accessible surface: 575.627  Positive charged surface: 323.073  Negative charged surface: 248.693  Volume: 322.625
  Hydrophobic surface: 464.4  Hydrophilic surface: 111.227
 
 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


MMs02125382
LOPAC-ZINC00156826