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PUBCHEM-ZINC05842546

 MMsINC code: MMs03411595
Type: Neutral
Formula: C13H22O4
SMILES:   OC1CC(O)CCC1C(=O)C1CCCCC1O
InChI:   InChI=1/C13H22O4/c14-8-5-6-10(12(16)7-8)13(17)9-3-1-2-4-11(9)15/h8-12,14-16H,1-7H2/t8-,9+,10+,11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.315 g/mol  logS: -0.85075  SlogP: 0.6285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16514  Sterimol/B1: 3.04245  Sterimol/B2: 3.28136  Sterimol/B3: 4.53898
  Sterimol/B4: 4.79715  Sterimol/L: 12.4714 
 
 Surface and Volume Properties
  Accessible surface: 440.858  Positive charged surface: 343.26  Negative charged surface: 97.5983  Volume: 238
  Hydrophobic surface: 306.694  Hydrophilic surface: 134.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.