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CHEMDIV-ZINC00170003

 MMsINC code: MMs00835278
Type: Neutral
Formula: C17H14ClNO2
SMILES:   Clc1cc(ccc1)Cn1cc(c2c1cccc2)CC(O)=O
InChI:   InChI=1/C17H14ClNO2/c18-14-5-3-4-12(8-14)10-19-11-13(9-17(20)21)15-6-1-2-7-16(15)19/h1-8,11H,9-10H2,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.757 g/mol  logS: -4.10185  SlogP: 4.23647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106742  Sterimol/B1: 2.68968  Sterimol/B2: 2.69701  Sterimol/B3: 4.3796
  Sterimol/B4: 7.41556  Sterimol/L: 14.4726 
 
 Surface and Volume Properties
  Accessible surface: 521.215  Positive charged surface: 263.716  Negative charged surface: 253.889  Volume: 281.5
  Hydrophobic surface: 410.389  Hydrophilic surface: 110.826
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00835279
CHEMDIV-ZINC00170003