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NCID-ZINC01582653

 MMsINC code: MMs02239673
Type: Neutral
Formula: C8H17NO
SMILES:   O1CN(CC1C)C(C)(C)C
InChI:   InChI=1/C8H17NO/c1-7-5-9(6-10-7)8(2,3)4/h7H,5-6H2,1-4H3/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=41.7712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.79425  SlogP: 1.4631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221441  Sterimol/B1: 3.13216  Sterimol/B2: 3.5274  Sterimol/B3: 3.54226
  Sterimol/B4: 4.02063  Sterimol/L: 10.5363 
 
 Surface and Volume Properties
  Accessible surface: 342.742  Positive charged surface: 254.833  Negative charged surface: 87.9086  Volume: 161.625
  Hydrophobic surface: 238.539  Hydrophilic surface: 104.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.