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PUBCHEM-ZINC05964796

 MMsINC code: MMs03465170
Type: Neutral
Formula: C8H15NO
SMILES:   O=C(CC)C1NCCCC1
InChI:   InChI=1/C8H15NO/c1-2-8(10)7-5-3-4-6-9-7/h7,9H,2-6H2,1H3/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=16.5971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.214 g/mol  logS: -0.65211  SlogP: 1.1076  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106399  Sterimol/B1: 2.80165  Sterimol/B2: 3.18491  Sterimol/B3: 3.43191
  Sterimol/B4: 3.73902  Sterimol/L: 11.5097 
 
 Surface and Volume Properties
  Accessible surface: 342.998  Positive charged surface: 265.316  Negative charged surface: 77.6829  Volume: 156.125
  Hydrophobic surface: 272.424  Hydrophilic surface: 70.574
 
 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


MMs03465171
PUBCHEM-ZINC05964796