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NCID-ZINC05218110

 MMsINC code: MMs02450335
Type: Neutral
Formula: C11H12O5
SMILES:   O1C2C=CC1(C)C(C(OC)=O)=C2C(OC)=O
InChI:   InChI=1/C11H12O5/c1-11-5-4-6(16-11)7(9(12)14-2)8(11)10(13)15-3/h4-6H,1-3H3/t6-,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.212 g/mol  logS: -2.20523  SlogP: 0.3563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913527  Sterimol/B1: 2.42714  Sterimol/B2: 3.1302  Sterimol/B3: 3.98071
  Sterimol/B4: 6.18189  Sterimol/L: 12.4402 
 
 Surface and Volume Properties
  Accessible surface: 427.122  Positive charged surface: 320.416  Negative charged surface: 106.706  Volume: 205
  Hydrophobic surface: 293.885  Hydrophilic surface: 133.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.