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PUBCHEM-ZINC00278864

 MMsINC code: MMs02649520
Type: Neutral
Formula: C12H18FNO
SMILES:   Fc1ccccc1CN(CCC)CCO
InChI:   InChI=1/C12H18FNO/c1-2-7-14(8-9-15)10-11-5-3-4-6-12(11)13/h3-6,15H,2,7-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.28 g/mol  logS: -1.87775  SlogP: 2.2964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150856  Sterimol/B1: 2.45695  Sterimol/B2: 3.47903  Sterimol/B3: 3.52884
  Sterimol/B4: 6.57283  Sterimol/L: 12.6506 
 
 Surface and Volume Properties
  Accessible surface: 438.231  Positive charged surface: 313.233  Negative charged surface: 124.998  Volume: 219
  Hydrophobic surface: 370.131  Hydrophilic surface: 68.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02649521
PUBCHEM-ZINC00278864