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NCID-ZINC01765992

 MMsINC code: MMs02369721
Type: Neutral
Formula: C10H17NO
SMILES:   ONC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C10H17NO/c12-11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9,11-12H,1-6H2/t7-,8+,9-,10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.252 g/mol  logS: -1.91177  SlogP: 1.934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.508897  Sterimol/B1: 2.5451  Sterimol/B2: 3.758  Sterimol/B3: 3.8871
  Sterimol/B4: 5.31858  Sterimol/L: 9.74862 
 
 Surface and Volume Properties
  Accessible surface: 340.801  Positive charged surface: 276.965  Negative charged surface: 63.8358  Volume: 170.75
  Hydrophobic surface: 267.398  Hydrophilic surface: 73.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.