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NCID-ZINC06041137

 MMsINC code: MMs02519358
Type: Neutral
Formula: C30H20O10
SMILES:   O1c2c(C(=O)CC1c1ccc(O)cc1)c(O)cc(O)c2-c1c(O)c2c(OC(=CC2=O)c2
ccc(O)cc2)cc1O
InChI:   InChI=1/C30H20O10/c31-15-5-1-13(2-6-15)22-11-20(36)26-24(39-22)12-21(37)27(29(26)38)28-18(34)9-17(33)25-19(35)10-23(40-30(25)28)14-3-7-16(32)8-4-14/h1-9,11-12,23,31-34,37-38H,10H2/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.48 g/mol  logS: -6.95712  SlogP: 5.0054  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0924125  Sterimol/B1: 3.64102  Sterimol/B2: 5.49948  Sterimol/B3: 6.36832
  Sterimol/B4: 8.08183  Sterimol/L: 19.7394 
 
 Surface and Volume Properties
  Accessible surface: 791.541  Positive charged surface: 452.189  Negative charged surface: 339.353  Volume: 461.125
  Hydrophobic surface: 468.509  Hydrophilic surface: 323.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.