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NCID-ZINC01683936

 MMsINC code: MMs02317459
Type: Neutral
Formula: C12H14ClNO2
SMILES:   Clc1ccccc1NC1(CCCC1)C(O)=O
InChI:   InChI=1/C12H14ClNO2/c13-9-5-1-2-6-10(9)14-12(11(15)16)7-3-4-8-12/h1-2,5-6,14H,3-4,7-8H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.702 g/mol  logS: -2.86739  SlogP: 3.1493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239053  Sterimol/B1: 2.80777  Sterimol/B2: 3.50013  Sterimol/B3: 4.86746
  Sterimol/B4: 5.77385  Sterimol/L: 11.8972 
 
 Surface and Volume Properties
  Accessible surface: 427.033  Positive charged surface: 235.676  Negative charged surface: 191.357  Volume: 219.625
  Hydrophobic surface: 351.441  Hydrophilic surface: 75.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02317460
NCID-ZINC01683936