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OAKWOOD-ZINC04312792

 MMsINC code: MMs02553075
Type: Neutral
Formula: C13H18FN
SMILES:   Fc1cc(ccc1)CCC1CCNCC1
InChI:   InChI=1/C13H18FN/c14-13-3-1-2-12(10-13)5-4-11-6-8-15-9-7-11/h1-3,10-11,15H,4-9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.292 g/mol  logS: -2.93921  SlogP: 2.75787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821813  Sterimol/B1: 2.4519  Sterimol/B2: 2.61336  Sterimol/B3: 3.92986
  Sterimol/B4: 4.78252  Sterimol/L: 13.6904 
 
 Surface and Volume Properties
  Accessible surface: 440.404  Positive charged surface: 304.776  Negative charged surface: 135.628  Volume: 217
  Hydrophobic surface: 411.559  Hydrophilic surface: 28.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02553076
OAKWOOD-ZINC04312792