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PUBCHEM-ZINC02559109

 MMsINC code: MMs02900946
Type: Neutral
Formula: C10H20O2
SMILES:   OCC(C(=O)C)CCCCCC
InChI:   InChI=1/C10H20O2/c1-3-4-5-6-7-10(8-11)9(2)12/h10-11H,3-8H2,1-2H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.96276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -2.3865  SlogP: 2.1543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570487  Sterimol/B1: 2.57287  Sterimol/B2: 3.59581  Sterimol/B3: 4.11343
  Sterimol/B4: 4.72767  Sterimol/L: 13.4752 
 
 Surface and Volume Properties
  Accessible surface: 431.9  Positive charged surface: 326.496  Negative charged surface: 105.404  Volume: 196.625
  Hydrophobic surface: 334.124  Hydrophilic surface: 97.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.