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PUBCHEM-ZINC00199705

 MMsINC code: MMs02638662
Type: Neutral
Formula: C12H15F2NO
SMILES:   Fc1cc(ccc1F)CN1CC(O)CCC1
InChI:   InChI=1/C12H15F2NO/c13-11-4-3-9(6-12(11)14)7-15-5-1-2-10(16)8-15/h3-4,6,10,16H,1-2,5,7-8H2/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=41.6829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.254 g/mol  logS: -2.19613  SlogP: 2.1879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123704  Sterimol/B1: 2.66815  Sterimol/B2: 3.38273  Sterimol/B3: 4.20666
  Sterimol/B4: 4.43545  Sterimol/L: 13.1865 
 
 Surface and Volume Properties
  Accessible surface: 426.233  Positive charged surface: 276.808  Negative charged surface: 149.425  Volume: 210.75
  Hydrophobic surface: 369.763  Hydrophilic surface: 56.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02638663
PUBCHEM-ZINC00199705