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PUBCHEM-ZINC00278558

 MMsINC code: MMs02649440
Type: Neutral
Formula: C12H18FNO
SMILES:   Fc1cc(ccc1)CN(CCC)CCO
InChI:   InChI=1/C12H18FNO/c1-2-6-14(7-8-15)10-11-4-3-5-12(13)9-11/h3-5,9,15H,2,6-8,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3732 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: 0.164564  Sterimol/B1: 2.4258  Sterimol/B2: 3.6108  Sterimol/B3: 3.78609
  Sterimol/B4: 6.53787  Sterimol/L: 12.658 
 
 Surface and Volume Properties
  Accessible surface: 442.24  Positive charged surface: 305.486  Negative charged surface: 136.753  Volume: 218.625
  Hydrophobic surface: 366.659  Hydrophilic surface: 75.581
 
 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


MMs02649441
PUBCHEM-ZINC00278558