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PUBCHEM-ZINC03705185

 MMsINC code: MMs03051017
Type: Neutral
Formula: C11H13ClFN
SMILES:   Clc1cccc(F)c1C1NCC(C1)C
InChI:   InChI=1/C11H13ClFN/c1-7-5-10(14-6-7)11-8(12)3-2-4-9(11)13/h2-4,7,10,14H,5-6H2,1H3/t7-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.683 g/mol  logS: -2.9088  SlogP: 3.2451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144194  Sterimol/B1: 2.57262  Sterimol/B2: 4.05153  Sterimol/B3: 4.29546
  Sterimol/B4: 4.72735  Sterimol/L: 12.1127 
 
 Surface and Volume Properties
  Accessible surface: 394.291  Positive charged surface: 241.303  Negative charged surface: 152.989  Volume: 199
  Hydrophobic surface: 349.236  Hydrophilic surface: 45.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03051018
PUBCHEM-ZINC03705185