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PUBCHEM-ZINC06488376

 MMsINC code: MMs03763112
Type: Neutral
Formula: C6H11NO
SMILES:   O=CC1NCCC1C
InChI:   InChI=1/C6H11NO/c1-5-2-3-7-6(5)4-8/h4-7H,2-3H2,1H3/t5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.16 g/mol  logS: -0.14418  SlogP: 0.1833  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.236421  Sterimol/B1: 2.44365  Sterimol/B2: 2.6496  Sterimol/B3: 3.19397
  Sterimol/B4: 5.9879  Sterimol/L: 8.15545 
 
 Surface and Volume Properties
  Accessible surface: 293.97  Positive charged surface: 226.769  Negative charged surface: 67.2011  Volume: 121.625
  Hydrophobic surface: 187.975  Hydrophilic surface: 105.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03763113
PUBCHEM-ZINC06488376