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CHEMDIV-ZINC06751207

 MMsINC code: MMs01014113
Type: Neutral
Formula: C19H18ClNO2
SMILES:   Clc1ccccc1Cn1cc(c2c1cccc2)CCCC(O)=O
InChI:   InChI=1/C19H18ClNO2/c20-17-9-3-1-6-15(17)13-21-12-14(7-5-11-19(22)23)16-8-2-4-10-18(16)21/h1-4,6,8-10,12H,5,7,11,13H2,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.811 g/mol  logS: -4.18554  SlogP: 5.01667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730784  Sterimol/B1: 2.84619  Sterimol/B2: 4.23879  Sterimol/B3: 5.17274
  Sterimol/B4: 6.14481  Sterimol/L: 16.7453 
 
 Surface and Volume Properties
  Accessible surface: 571.801  Positive charged surface: 316.829  Negative charged surface: 250.667  Volume: 314.5
  Hydrophobic surface: 454.244  Hydrophilic surface: 117.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01014114
CHEMDIV-ZINC06751207