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CHEMDIV-ZINC02481046

 MMsINC code: MMs00880119
Type: Neutral
Formula: C10H15NO2
SMILES:   o1nc(c2c1CC(CC2O)(C)C)C
InChI:   InChI=1/C10H15NO2/c1-6-9-7(12)4-10(2,3)5-8(9)13-11-6/h7,12H,4-5H2,1-3H3/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=54.3176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -1.88641  SlogP: 2.08429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16722  Sterimol/B1: 3.31855  Sterimol/B2: 3.38668  Sterimol/B3: 3.73375
  Sterimol/B4: 4.19787  Sterimol/L: 11.2157 
 
 Surface and Volume Properties
  Accessible surface: 360.644  Positive charged surface: 228.694  Negative charged surface: 131.95  Volume: 179.125
  Hydrophobic surface: 264.246  Hydrophilic surface: 96.398
 
 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.