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NCID-ZINC01698749

 MMsINC code: MMs02329043
Type: Neutral
Formula: C7H13NO
SMILES:   OC1CC2NC(C1)CC2
InChI:   InChI=1/C7H13NO/c9-7-3-5-1-2-6(4-7)8-5/h5-9H,1-4H2/t5-,6+,7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.187 g/mol  logS: -0.2597  SlogP: 0.2617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.682435  Sterimol/B1: 2.36032  Sterimol/B2: 2.69315  Sterimol/B3: 4.0466
  Sterimol/B4: 4.86366  Sterimol/L: 7.75715 
 
 Surface and Volume Properties
  Accessible surface: 293.869  Positive charged surface: 241.595  Negative charged surface: 52.274  Volume: 130.375
  Hydrophobic surface: 229.794  Hydrophilic surface: 64.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02329044
NCID-ZINC01698749