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PUBCHEM-ZINC05285027

 MMsINC code: MMs03232846
Type: Neutral
Formula: C10H15NO2
SMILES:   O=C1N(C=CC=C1)CC(O)C(C)C
InChI:   InChI=1/C10H15NO2/c1-8(2)9(12)7-11-6-4-3-5-10(11)13/h3-6,8-9,12H,7H2,1-2H3/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=39.8612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -1.11256  SlogP: 0.9154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108028  Sterimol/B1: 2.46547  Sterimol/B2: 2.63626  Sterimol/B3: 3.94842
  Sterimol/B4: 4.9362  Sterimol/L: 12.3089 
 
 Surface and Volume Properties
  Accessible surface: 386.124  Positive charged surface: 235.752  Negative charged surface: 150.372  Volume: 185.875
  Hydrophobic surface: 285.893  Hydrophilic surface: 100.231
 
 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: no related molecules available.