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NCID-ZINC04592762

 MMsINC code: MMs02392000
Type: Neutral
Formula: C22H24O7
SMILES:   O1c2c(cc3OCOc3c2)C(C2CCCC12O)c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C22H24O7/c1-24-18-7-12(8-19(25-2)21(18)26-3)20-13-9-16-17(28-11-27-16)10-15(13)29-22(23)6-4-5-14(20)22/h7-10,14,20,23H,4-6,11H2,1-3H3/t14-,20+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.427 g/mol  logS: -4.05173  SlogP: 3.4541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.340763  Sterimol/B1: 2.13392  Sterimol/B2: 6.25031  Sterimol/B3: 7.17988
  Sterimol/B4: 8.91142  Sterimol/L: 14.0956 
 
 Surface and Volume Properties
  Accessible surface: 645.294  Positive charged surface: 524.317  Negative charged surface: 120.977  Volume: 367.5
  Hydrophobic surface: 529.51  Hydrophilic surface: 115.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.