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NCID-ZINC00400608

 MMsINC code: MMs02216369
Type: Neutral
Formula: C8H15NO
SMILES:   O=C(N)C1CCCCC1C
InChI:   InChI=1/C8H15NO/c1-6-4-2-3-5-7(6)8(9)10/h6-7H,2-5H2,1H3,(H2,9,10)/t6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.2084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.214 g/mol  logS: -2.23884  SlogP: 1.298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175348  Sterimol/B1: 2.30984  Sterimol/B2: 2.63929  Sterimol/B3: 3.06298
  Sterimol/B4: 6.37631  Sterimol/L: 9.94034 
 
 Surface and Volume Properties
  Accessible surface: 326.659  Positive charged surface: 247.192  Negative charged surface: 79.4672  Volume: 152.625
  Hydrophobic surface: 218.829  Hydrophilic surface: 107.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.