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IBS-ZINC02094767

 MMsINC code: MMs01783256
Type: Neutral
Formula: C21H18O7
SMILES:   O1c2c(ccc(OC(C(O)=O)c3ccccc3)c2C)C(C)=C(CC(O)=O)C1=O
InChI:   InChI=1/C21H18O7/c1-11-14-8-9-16(27-19(20(24)25)13-6-4-3-5-7-13)12(2)18(14)28-21(26)15(11)10-17(22)23/h3-9,19H,10H2,1-2H3,(H,22,23)(H,24,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.368 g/mol  logS: -4.96334  SlogP: 3.46242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529779  Sterimol/B1: 2.24416  Sterimol/B2: 2.86994  Sterimol/B3: 4.89639
  Sterimol/B4: 6.74784  Sterimol/L: 18.8456 
 
 Surface and Volume Properties
  Accessible surface: 616.761  Positive charged surface: 342.422  Negative charged surface: 274.338  Volume: 340.875
  Hydrophobic surface: 402.003  Hydrophilic surface: 214.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01783257
IBS-ZINC02094767