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PUBCHEM-ZINC03197727

 MMsINC code: MMs03007272
Type: Neutral
Formula: C23H22O7
SMILES:   O1c2c(C=CC1(C)C)c(O)c1c(OC3C(c4cc(OC)c(OC)cc4OC3)C1=O)c2
InChI:   InChI=1/C23H22O7/c1-23(2)6-5-11-14(30-23)9-17-20(21(11)24)22(25)19-12-7-15(26-3)16(27-4)8-13(12)28-10-18(19)29-17/h5-9,18-19,24H,10H2,1-4H3/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.422 g/mol  logS: -4.86399  SlogP: 3.7135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176427  Sterimol/B1: 4.48556  Sterimol/B2: 4.83624  Sterimol/B3: 5.3869
  Sterimol/B4: 6.8811  Sterimol/L: 16.3191 
 
 Surface and Volume Properties
  Accessible surface: 638.171  Positive charged surface: 480.325  Negative charged surface: 157.845  Volume: 371
  Hydrophobic surface: 497.875  Hydrophilic surface: 140.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.