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IBS-ZINC04843852

 MMsINC code: MMs01900735
Type: Neutral
Formula: C7H15NO
SMILES:   OC1CC(NCC1C)C
InChI:   InChI=1/C7H15NO/c1-5-4-8-6(2)3-7(5)9/h5-9H,3-4H2,1-2H3/t5-,6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=9.30921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -0.2363  SlogP: 0.3652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.309946  Sterimol/B1: 2.77897  Sterimol/B2: 3.70918  Sterimol/B3: 4.07147
  Sterimol/B4: 4.08619  Sterimol/L: 8.83205 
 
 Surface and Volume Properties
  Accessible surface: 319.755  Positive charged surface: 257.669  Negative charged surface: 62.0863  Volume: 143.625
  Hydrophobic surface: 213.634  Hydrophilic surface: 106.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01900736
IBS-ZINC04843852