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NCID-ZINC05083178

 MMsINC code: MMs02438265
Type: Neutral
Formula: C7H12O4
SMILES:   OC1C2CC(C1O)C(O)C2O
InChI:   InChI=1/C7H12O4/c8-4-2-1-3(6(4)10)7(11)5(2)9/h2-11H,1H2/t2-,3+,4-,5-,6+,7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.169 g/mol  logS: 0.56751  SlogP: -1.9203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.487853  Sterimol/B1: 2.32267  Sterimol/B2: 3.6358  Sterimol/B3: 3.68883
  Sterimol/B4: 4.65877  Sterimol/L: 8.03945 
 
 Surface and Volume Properties
  Accessible surface: 312.277  Positive charged surface: 236.703  Negative charged surface: 75.5742  Volume: 142.75
  Hydrophobic surface: 151.931  Hydrophilic surface: 160.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.