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NCID-ZINC01635643

 MMsINC code: MMs02279354
Type: Neutral
Formula: C10H12O5
SMILES:   o1cc(C(OC)=O)c(C(OC)=O)c1CC
InChI:   InChI=1/C10H12O5/c1-4-7-8(10(12)14-3)6(5-15-7)9(11)13-2/h5H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.201 g/mol  logS: -2.26215  SlogP: 1.41517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706104  Sterimol/B1: 2.12492  Sterimol/B2: 3.32903  Sterimol/B3: 4.21484
  Sterimol/B4: 6.37684  Sterimol/L: 12.9171 
 
 Surface and Volume Properties
  Accessible surface: 428.487  Positive charged surface: 299.071  Negative charged surface: 129.416  Volume: 197.375
  Hydrophobic surface: 330.744  Hydrophilic surface: 97.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.