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NCID-ZINC01603362

MMsINC code: MMs02256054

Type: Neutral
Formula: C11H12O5
SMILES:   O(C(=O)C)c1c(cccc1OC)C(OC)=O
InChI:   InChI=1/C11H12O5/c1-7(12)16-10-8(11(13)15-3)5-4-6-9(10)14-2/h4-6H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=65.6254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.212 g/mol  logS: -2.17051  SlogP: 1.4071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441782  Sterimol/B1: 2.04629  Sterimol/B2: 2.79006  Sterimol/B3: 3.14565
  Sterimol/B4: 8.75101  Sterimol/L: 12.8436 
 
 Surface and Volume Properties
  Accessible surface: 442.484  Positive charged surface: 315.361  Negative charged surface: 127.123  Volume: 205.375
  Hydrophobic surface: 375.575  Hydrophilic surface: 66.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.