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PUBCHEM-ZINC06092946

 MMsINC code: MMs03539137
Type: Neutral
Formula: C9H11ClFN
SMILES:   Clc1ccc(cc1)CC(N)CF
InChI:   InChI=1/C9H11ClFN/c10-8-3-1-7(2-4-8)5-9(12)6-11/h1-4,9H,5-6,12H2/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.645 g/mol  logS: -2.16925  SlogP: 2.17927  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102678  Sterimol/B1: 2.45334  Sterimol/B2: 3.04078  Sterimol/B3: 3.06562
  Sterimol/B4: 4.93377  Sterimol/L: 12.4657 
 
 Surface and Volume Properties
  Accessible surface: 377.303  Positive charged surface: 202.047  Negative charged surface: 175.256  Volume: 173.375
  Hydrophobic surface: 298.047  Hydrophilic surface: 79.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03539138
PUBCHEM-ZINC06092946