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NCID-ZINC01578706

 MMsINC code: MMs02236677
Type: Neutral
Formula: C10H17NO
SMILES:   O=C1CC(N2C(C1)CCCC2)C
InChI:   InChI=1/C10H17NO/c1-8-6-10(12)7-9-4-2-3-5-11(8)9/h8-9H,2-7H2,1H3/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=13.0873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.252 g/mol  logS: -0.81382  SlogP: 1.5923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149769  Sterimol/B1: 2.23216  Sterimol/B2: 2.79283  Sterimol/B3: 3.01554
  Sterimol/B4: 6.51534  Sterimol/L: 10.1446 
 
 Surface and Volume Properties
  Accessible surface: 361.272  Positive charged surface: 268.013  Negative charged surface: 93.2588  Volume: 178.375
  Hydrophobic surface: 295.489  Hydrophilic surface: 65.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02236678
NCID-ZINC01578706