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PUBCHEM-ZINC04098134

 MMsINC code: MMs03090817
Type: Neutral
Formula: C23H22O7
SMILES:   O1C2C(C(=C)C1=O)C(OC(=O)Cc1ccc(O)cc1)CC(=C1C2C(=CC1=O)CO)C
InChI:   InChI=1/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,17,20-22,24-25H,2,7-8,10H2,1H3/t17-,20+,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.422 g/mol  logS: -3.71155  SlogP: 1.78207  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0580619  Sterimol/B1: 2.21538  Sterimol/B2: 3.60079  Sterimol/B3: 3.82748
  Sterimol/B4: 9.08672  Sterimol/L: 19.0969 
 
 Surface and Volume Properties
  Accessible surface: 649.596  Positive charged surface: 388.275  Negative charged surface: 261.322  Volume: 373.125
  Hydrophobic surface: 395.692  Hydrophilic surface: 253.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.