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FDA-ZINC02010790

 MMsINC code: MMs01725741
Type: Neutral
Formula: C13H14ClNO2
SMILES:   Clc1cc(ccc1N1CC=CC1)C(C(O)=O)C
InChI:   InChI=1/C13H14ClNO2/c1-9(13(16)17)10-4-5-12(11(14)8-10)15-6-2-3-7-15/h2-5,8-9H,6-7H2,1H3,(H,16,17)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.713 g/mol  logS: -2.93388  SlogP: 2.9043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107827  Sterimol/B1: 2.38913  Sterimol/B2: 3.84891  Sterimol/B3: 5.02002
  Sterimol/B4: 5.08444  Sterimol/L: 13.7485 
 
 Surface and Volume Properties
  Accessible surface: 462.391  Positive charged surface: 268.078  Negative charged surface: 194.313  Volume: 234.125
  Hydrophobic surface: 295.129  Hydrophilic surface: 167.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01725742
FDA-ZINC02010790