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ACROSORGANICS-ZINC00032341

 MMsINC code: MMs00002849
Type: Neutral
Formula: C6H13NO
SMILES:   O(CC1NCCC1)C
InChI:   InChI=1/C6H13NO/c1-8-5-6-3-2-4-7-6/h6-7H,2-5H2,1H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.176 g/mol  logS: -0.0525  SlogP: 0.3848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114208  Sterimol/B1: 3.03222  Sterimol/B2: 3.10109  Sterimol/B3: 3.2349
  Sterimol/B4: 3.56051  Sterimol/L: 10.4525 
 
 Surface and Volume Properties
  Accessible surface: 318.079  Positive charged surface: 280.721  Negative charged surface: 37.3578  Volume: 129
  Hydrophobic surface: 286.036  Hydrophilic surface: 32.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00002850
ACROSORGANICS-ZINC00032341