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NCID-ZINC01695062

 MMsINC code: MMs02326112
Type: Neutral
Formula: C6H15NO
SMILES:   OC(CCC)(CN)C
InChI:   InChI=1/C6H15NO/c1-3-4-6(2,8)5-7/h8H,3-5,7H2,1-2H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.192 g/mol  logS: -0.45077  SlogP: 0.4962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164662  Sterimol/B1: 2.89731  Sterimol/B2: 2.91695  Sterimol/B3: 3.54613
  Sterimol/B4: 3.8489  Sterimol/L: 10.6418 
 
 Surface and Volume Properties
  Accessible surface: 318.61  Positive charged surface: 250.064  Negative charged surface: 68.5458  Volume: 136.125
  Hydrophobic surface: 186.873  Hydrophilic surface: 131.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02326113
NCID-ZINC01695062