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NCID-ZINC01578507

 MMsINC code: MMs02236523
Type: Neutral
Formula: C7H15NO
SMILES:   O1CC(NC1CC)CC
InChI:   InChI=1/C7H15NO/c1-3-6-5-9-7(4-2)8-6/h6-8H,3-5H2,1-2H3/t6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.07359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -0.58765  SlogP: 1.1209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967541  Sterimol/B1: 2.36805  Sterimol/B2: 2.7836  Sterimol/B3: 3.088
  Sterimol/B4: 4.94285  Sterimol/L: 11.328 
 
 Surface and Volume Properties
  Accessible surface: 342.431  Positive charged surface: 270.009  Negative charged surface: 72.4225  Volume: 146.625
  Hydrophobic surface: 271.502  Hydrophilic surface: 70.929
 
 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: no related molecules available.