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NCID-ZINC01639884

 MMsINC code: MMs02282019
Type: Neutral
Formula: C7H15NO
SMILES:   O1CCN(CC1)C(C)C
InChI:   InChI=1/C7H15NO/c1-7(2)8-3-5-9-6-4-8/h7H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -0.43433  SlogP: 0.727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259433  Sterimol/B1: 2.51904  Sterimol/B2: 2.96758  Sterimol/B3: 4.05655
  Sterimol/B4: 4.20514  Sterimol/L: 9.28868 
 
 Surface and Volume Properties
  Accessible surface: 320.967  Positive charged surface: 267.326  Negative charged surface: 53.6408  Volume: 145.375
  Hydrophobic surface: 267.326  Hydrophilic surface: 53.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02282020
NCID-ZINC01639884