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CHEMBRIDGE-ZINC00489617

 MMsINC code: MMs00630184
Type: Neutral
Formula: C18H20O7
SMILES:   O1c2c(ccc(OCC(OC(C)C)=O)c2)C(C)=C(CC(OC)=O)C1=O
InChI:   InChI=1/C18H20O7/c1-10(2)24-17(20)9-23-12-5-6-13-11(3)14(8-16(19)22-4)18(21)25-15(13)7-12/h5-7,10H,8-9H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.351 g/mol  logS: -4.51405  SlogP: 2.2726  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0401538  Sterimol/B1: 2.1964  Sterimol/B2: 3.21181  Sterimol/B3: 4.24604
  Sterimol/B4: 6.19399  Sterimol/L: 21.0456 
 
 Surface and Volume Properties
  Accessible surface: 622.816  Positive charged surface: 411.137  Negative charged surface: 211.679  Volume: 320
  Hydrophobic surface: 447.648  Hydrophilic surface: 175.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.