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IBS-ZINC05353319

 MMsINC code: MMs01944167
Type: Neutral
Formula: C7H13NO
SMILES:   O=C1CC(NCC1C)C
InChI:   InChI=1/C7H13NO/c1-5-4-8-6(2)3-7(5)9/h5-6,8H,3-4H2,1-2H3/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=3.32359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.187 g/mol  logS: -0.13049  SlogP: 0.5734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117317  Sterimol/B1: 2.90292  Sterimol/B2: 3.00873  Sterimol/B3: 3.47141
  Sterimol/B4: 4.03145  Sterimol/L: 9.78786 
 
 Surface and Volume Properties
  Accessible surface: 317.677  Positive charged surface: 235.449  Negative charged surface: 82.2286  Volume: 138.875
  Hydrophobic surface: 216.381  Hydrophilic surface: 101.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01944168
IBS-ZINC05353319