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PUBCHEM-ZINC02012890

 MMsINC code: MMs02850262
Type: Neutral
Formula: C13H16ClNO2
SMILES:   Clc1cc(ccc1N1CCCCC1)CC(O)=O
InChI:   InChI=1/C13H16ClNO2/c14-11-8-10(9-13(16)17)4-5-12(11)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,9H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.729 g/mol  logS: -2.8316  SlogP: 2.95737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102513  Sterimol/B1: 2.45619  Sterimol/B2: 3.42756  Sterimol/B3: 4.02078
  Sterimol/B4: 6.09731  Sterimol/L: 14.6431 
 
 Surface and Volume Properties
  Accessible surface: 464.705  Positive charged surface: 301.542  Negative charged surface: 163.164  Volume: 237.125
  Hydrophobic surface: 359.343  Hydrophilic surface: 105.362
 
 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


MMs02850263
PUBCHEM-ZINC02012890