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IBS-ZINC02147918

 MMsINC code: MMs01795330
Type: Neutral
Formula: C21H18O7
SMILES:   O1c2c(ccc(OCc3ccc(cc3)C(O)=O)c2C)C(C)=C(CC(O)=O)C1=O
InChI:   InChI=1/C21H18O7/c1-11-15-7-8-17(27-10-13-3-5-14(6-4-13)20(24)25)12(2)19(15)28-21(26)16(11)9-18(22)23/h3-8H,9-10H2,1-2H3,(H,22,23)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.368 g/mol  logS: -4.9369  SlogP: 3.70582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398176  Sterimol/B1: 2.20005  Sterimol/B2: 3.1855  Sterimol/B3: 4.15701
  Sterimol/B4: 6.61533  Sterimol/L: 20.8238 
 
 Surface and Volume Properties
  Accessible surface: 628.892  Positive charged surface: 368.017  Negative charged surface: 260.876  Volume: 343.125
  Hydrophobic surface: 392.469  Hydrophilic surface: 236.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs01795331
IBS-ZINC02147918