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PUBCHEM-ZINC05509217

 MMsINC code: MMs03291230
Type: Neutral
Formula: C7H13NO
SMILES:   O=C1NCC1(CC)CC
InChI:   InChI=1/C7H13NO/c1-3-7(4-2)5-8-6(7)9/h3-5H2,1-2H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.187 g/mol  logS: -1.22785  SlogP: 0.9226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329372  Sterimol/B1: 2.48936  Sterimol/B2: 3.12292  Sterimol/B3: 4.02401
  Sterimol/B4: 5.15107  Sterimol/L: 8.92609 
 
 Surface and Volume Properties
  Accessible surface: 311.202  Positive charged surface: 196.559  Negative charged surface: 89.5558  Volume: 139.375
  Hydrophobic surface: 181.143  Hydrophilic surface: 130.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.