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NCID-ZINC05760509

 MMsINC code: MMs02496080
Type: Neutral
Formula: C30H18O10
SMILES:   Oc1c2c(cc(CO)c1-c1c(cc3c(c1O)C(=O)c1c(cccc1O)C3=O)CO)C(=O)c1
c(C2=O)c(O)ccc1
InChI:   InChI=1/C30H18O10/c31-9-11-7-15-23(29(39)21-13(25(15)35)3-1-5-17(21)33)27(37)19(11)20-12(10-32)8-16-24(28(20)38)30(40)22-14(26(16)36)4-2-6-18(22)34/h1-8,31-34,37-38H,9-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.464 g/mol  logS: -6.90574  SlogP: 3.2442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107461  Sterimol/B1: 4.20595  Sterimol/B2: 4.304  Sterimol/B3: 5.1038
  Sterimol/B4: 6.62227  Sterimol/L: 20.9449 
 
 Surface and Volume Properties
  Accessible surface: 743.89  Positive charged surface: 447.819  Negative charged surface: 296.071  Volume: 449.875
  Hydrophobic surface: 367.147  Hydrophilic surface: 376.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 10  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.