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CHEMBLOCK-ZINC00033576

 MMsINC code: MMs00486289
Type: Neutral
Formula: C6H13NO
SMILES:   OC1CC(NCC1)C
InChI:   InChI=1/C6H13NO/c1-5-4-6(8)2-3-7-5/h5-8H,2-4H2,1H3/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=-0.443761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.176 g/mol  logS: -0.03453  SlogP: 0.1192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162326  Sterimol/B1: 2.80168  Sterimol/B2: 2.99539  Sterimol/B3: 3.19257
  Sterimol/B4: 4.44709  Sterimol/L: 9.10308 
 
 Surface and Volume Properties
  Accessible surface: 304.289  Positive charged surface: 246.599  Negative charged surface: 57.6899  Volume: 125.25
  Hydrophobic surface: 208.225  Hydrophilic surface: 96.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00486290
CHEMBLOCK-ZINC00033576