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NCID-ZINC05083263

 MMsINC code: MMs02438299
Type: Neutral
Formula: C11H14O6
SMILES:   O(C(=O)C1CC=CC(C(OC)=O)C1C(O)=O)C
InChI:   InChI=1/C11H14O6/c1-16-10(14)6-4-3-5-7(11(15)17-2)8(6)9(12)13/h3-4,6-8H,5H2,1-2H3,(H,12,13)/t6-,7+,8+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.227 g/mol  logS: -0.20874  SlogP: 0.2255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561505  Sterimol/B1: 2.63756  Sterimol/B2: 3.36623  Sterimol/B3: 4.28115
  Sterimol/B4: 5.58599  Sterimol/L: 14.4832 
 
 Surface and Volume Properties
  Accessible surface: 442.63  Positive charged surface: 338.901  Negative charged surface: 103.73  Volume: 213
  Hydrophobic surface: 295.88  Hydrophilic surface: 146.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02438300
NCID-ZINC05083263