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PUBCHEM-ZINC03610660

 MMsINC code: MMs03021834
Type: Neutral
Formula: C14H18ClNO2
SMILES:   Clc1cc(ccc1N1CCCCC1)C(C(O)=O)C
InChI:   InChI=1/C14H18ClNO2/c1-10(14(17)18)11-5-6-13(12(15)9-11)16-7-3-2-4-8-16/h5-6,9-10H,2-4,7-8H2,1H3,(H,17,18)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.756 g/mol  logS: -3.03337  SlogP: 3.5184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909059  Sterimol/B1: 2.438  Sterimol/B2: 4.1396  Sterimol/B3: 4.51909
  Sterimol/B4: 5.08217  Sterimol/L: 14.6622 
 
 Surface and Volume Properties
  Accessible surface: 484.863  Positive charged surface: 312.703  Negative charged surface: 172.16  Volume: 255.5
  Hydrophobic surface: 369.41  Hydrophilic surface: 115.453
 
 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


MMs03021835
PUBCHEM-ZINC03610660