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NCID-ZINC05371508

 MMsINC code: MMs02456061
Type: Neutral
Formula: C23H22O9
SMILES:   O(C)c1c2c(ccc1)C(=O)c1c(C2=O)c(O)c2c(CC(O)(CC2O)C(=O)COCC)c1
O
InChI:   InChI=1/C23H22O9/c1-3-32-9-14(25)23(30)7-11-15(12(24)8-23)21(28)18-17(20(11)27)19(26)10-5-4-6-13(31-2)16(10)22(18)29/h4-6,12,24,27-28,30H,3,7-9H2,1-2H3/t12-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.42 g/mol  logS: -3.9668  SlogP: 1.29357  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0225946  Sterimol/B1: 3.18321  Sterimol/B2: 3.22469  Sterimol/B3: 4.14792
  Sterimol/B4: 6.76063  Sterimol/L: 20.8364 
 
 Surface and Volume Properties
  Accessible surface: 675.956  Positive charged surface: 483.815  Negative charged surface: 192.142  Volume: 384.75
  Hydrophobic surface: 431.962  Hydrophilic surface: 243.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.