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NCID-ZINC01675393

 MMsINC code: MMs02310740
Type: Neutral
Formula: C12H24O3
SMILES:   O1C(COC1CCCCCC)COCC
InChI:   InChI=1/C12H24O3/c1-3-5-6-7-8-12-14-10-11(15-12)9-13-4-2/h11-12H,3-10H2,1-2H3/t11-,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.321 g/mol  logS: -2.9651  SlogP: 2.7348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347273  Sterimol/B1: 2.96384  Sterimol/B2: 3.43902  Sterimol/B3: 3.67644
  Sterimol/B4: 4.83872  Sterimol/L: 18.2972 
 
 Surface and Volume Properties
  Accessible surface: 514.629  Positive charged surface: 424.045  Negative charged surface: 90.5835  Volume: 239.625
  Hydrophobic surface: 441.221  Hydrophilic surface: 73.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.