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NCID-ZINC05853641

 MMsINC code: MMs02508333
Type: Neutral
Formula: C30H18O10
SMILES:   Oc1c2c(cc(c1)C(O)=O)C(c1c(C2=O)c(O)ccc1)C1c2c(C(=O)c3c1cccc3
O)c(O)cc(c2)C(O)=O
InChI:   InChI=1/C30H18O10/c31-17-5-1-3-13-21(15-7-11(29(37)38)9-19(33)25(15)27(35)23(13)17)22-14-4-2-6-18(32)24(14)28(36)26-16(22)8-12(30(39)40)10-20(26)34/h1-10,21-22,31-34H,(H,37,38)(H,39,40)/t21-,22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=240.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.464 g/mol  logS: -6.50672  SlogP: 3.9582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727748  Sterimol/B1: 2.097  Sterimol/B2: 4.76803  Sterimol/B3: 4.80606
  Sterimol/B4: 8.53782  Sterimol/L: 16.724 
 
 Surface and Volume Properties
  Accessible surface: 663.601  Positive charged surface: 388.1  Negative charged surface: 275.501  Volume: 444.625
  Hydrophobic surface: 287.966  Hydrophilic surface: 375.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02508334
NCID-ZINC05853641