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NCID-ZINC00390968

 MMsINC code: MMs02214712
Type: Neutral
Formula: C7H11NO
SMILES:   O=C(NC1CC1)C1CC1
InChI:   InChI=1/C7H11NO/c9-7(5-1-2-5)8-6-3-4-6/h5-6H,1-4H2,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.0162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.171 g/mol  logS: -0.62435  SlogP: 0.675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106734  Sterimol/B1: 2.70391  Sterimol/B2: 2.78675  Sterimol/B3: 3.30237
  Sterimol/B4: 3.65157  Sterimol/L: 10.824 
 
 Surface and Volume Properties
  Accessible surface: 337.022  Positive charged surface: 223.932  Negative charged surface: 113.091  Volume: 138.25
  Hydrophobic surface: 206.215  Hydrophilic surface: 130.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.