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ACROSORGANICS-ZINC01235041

 MMsINC code: MMs00008682
Type: Neutral
Formula: C8H15NO
SMILES:   O=C1CCN(CC1C)CC
InChI:   InChI=1/C8H15NO/c1-3-9-5-4-8(10)7(2)6-9/h7H,3-6H2,1-2H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.3839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.214 g/mol  logS: -0.26144  SlogP: 0.9172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117525  Sterimol/B1: 2.70468  Sterimol/B2: 3.17264  Sterimol/B3: 3.34777
  Sterimol/B4: 4.70644  Sterimol/L: 10.873 
 
 Surface and Volume Properties
  Accessible surface: 340.814  Positive charged surface: 260.513  Negative charged surface: 80.3015  Volume: 156.875
  Hydrophobic surface: 262.14  Hydrophilic surface: 78.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00008683
ACROSORGANICS-ZINC01235041