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NCID-ZINC04726475

 MMsINC code: MMs02398441
Type: Neutral
Formula: C30H28O8
SMILES:   O1c2c(C=CC1(C)C)c(O)c(Cc1c(O)c(C(=O)C)c(O)c(C)c1O)c(O)c2C(=O
)\C=C/c1ccccc1
InChI:   InChI=1/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=225.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.546 g/mol  logS: -5.76245  SlogP: 5.39669  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123729  Sterimol/B1: 1.9871  Sterimol/B2: 3.5595  Sterimol/B3: 5.18896
  Sterimol/B4: 10.4878  Sterimol/L: 18.028 
 
 Surface and Volume Properties
  Accessible surface: 756.441  Positive charged surface: 464.503  Negative charged surface: 291.938  Volume: 478
  Hydrophobic surface: 559.182  Hydrophilic surface: 197.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.