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NCID-ZINC01567970

 MMsINC code: MMs02228911
Type: Neutral
Formula: C8H15NO
SMILES:   O1N2C(CC1C)CCCC2
InChI:   InChI=1/C8H15NO/c1-7-6-8-4-2-3-5-9(8)10-7/h7-8H,2-6H2,1H3/t7-,8+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.214 g/mol  logS: -0.93802  SlogP: 1.5647  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.140624  Sterimol/B1: 2.48814  Sterimol/B2: 3.58618  Sterimol/B3: 3.63663
  Sterimol/B4: 4.25828  Sterimol/L: 10.2985 
 
 Surface and Volume Properties
  Accessible surface: 342.663  Positive charged surface: 276.939  Negative charged surface: 65.7243  Volume: 154
  Hydrophobic surface: 314.98  Hydrophilic surface: 27.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.