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NCID-ZINC00393267

 MMsINC code: MMs02214875
Type: Neutral
Formula: C10H18O2
SMILES:   OC1CCCCC(=O)CCCC1
InChI:   InChI=1/C10H18O2/c11-9-5-1-2-6-10(12)8-4-3-7-9/h9,11H,1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -0.84265  SlogP: 2.0508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238963  Sterimol/B1: 2.61562  Sterimol/B2: 2.94736  Sterimol/B3: 3.34996
  Sterimol/B4: 6.4254  Sterimol/L: 9.83432 
 
 Surface and Volume Properties
  Accessible surface: 356.539  Positive charged surface: 241.076  Negative charged surface: 115.463  Volume: 183.375
  Hydrophobic surface: 273.726  Hydrophilic surface: 82.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.