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PUBCHEM-ZINC05353677

 MMsINC code: MMs03246203
Type: Neutral
Formula: C7H13NO
SMILES:   O=C1CCCCC1NC
InChI:   InChI=1/C7H13NO/c1-8-6-4-2-3-5-7(6)9/h6,8H,2-5H2,1H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.187 g/mol  logS: -0.3249  SlogP: 0.7175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155878  Sterimol/B1: 2.64146  Sterimol/B2: 3.1113  Sterimol/B3: 3.79113
  Sterimol/B4: 3.87378  Sterimol/L: 10.1952 
 
 Surface and Volume Properties
  Accessible surface: 315.993  Positive charged surface: 251.639  Negative charged surface: 64.3544  Volume: 137.625
  Hydrophobic surface: 263.653  Hydrophilic surface: 52.34
 
 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


MMs03246204
PUBCHEM-ZINC05353677