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NCID-ZINC05083103

 MMsINC code: MMs02438235
Type: Neutral
Formula: C6H13NO
SMILES:   O1CCNC1(CC)C
InChI:   InChI=1/C6H13NO/c1-3-6(2)7-4-5-8-6/h7H,3-5H2,1-2H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.7189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.176 g/mol  logS: -0.56111  SlogP: 0.7324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266173  Sterimol/B1: 2.56289  Sterimol/B2: 2.74091  Sterimol/B3: 3.53747
  Sterimol/B4: 4.21119  Sterimol/L: 9.33767 
 
 Surface and Volume Properties
  Accessible surface: 302.252  Positive charged surface: 243.668  Negative charged surface: 58.5838  Volume: 129.875
  Hydrophobic surface: 234.121  Hydrophilic surface: 68.131
 
 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: no related molecules available.