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NCID-ZINC05431243

 MMsINC code: MMs02460977
Type: Neutral
Formula: C30H32O9
SMILES:   O1c2c(cc(cc2OC)CC2COC(=O)C2Cc2cc(OC)c(O)cc2)C(CO)C1c1cc(OC)c
(O)cc1
InChI:   InChI=1/C30H32O9/c1-35-25-11-16(4-6-23(25)32)9-20-19(15-38-30(20)34)8-17-10-21-22(14-31)28(39-29(21)27(12-17)37-3)18-5-7-24(33)26(13-18)36-2/h4-7,10-13,19-20,22,28,31-33H,8-9,14-15H2,1-3H3/t19-,20+,22+,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.577 g/mol  logS: -4.74051  SlogP: 4.00304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684085  Sterimol/B1: 2.18653  Sterimol/B2: 2.21458  Sterimol/B3: 6.78312
  Sterimol/B4: 10.825  Sterimol/L: 22.793 
 
 Surface and Volume Properties
  Accessible surface: 850.025  Positive charged surface: 631.401  Negative charged surface: 218.624  Volume: 496.25
  Hydrophobic surface: 620.763  Hydrophilic surface: 229.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.