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OTAVA-ZINC01774650

 MMsINC code: MMs02561876
Type: Neutral
Formula: C24H26O7
SMILES:   O1C=C(Oc2cc(ccc2C)C)C(=O)c2c1cc(OC(C(OCCOCC)=O)C)cc2
InChI:   InChI=1/C24H26O7/c1-5-27-10-11-28-24(26)17(4)30-18-8-9-19-21(13-18)29-14-22(23(19)25)31-20-12-15(2)6-7-16(20)3/h6-9,12-14,17H,5,10-11H2,1-4H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.465 g/mol  logS: -6.19053  SlogP: 4.14594  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0588154  Sterimol/B1: 2.42009  Sterimol/B2: 2.96744  Sterimol/B3: 5.72789
  Sterimol/B4: 9.12805  Sterimol/L: 20.1633 
 
 Surface and Volume Properties
  Accessible surface: 767.286  Positive charged surface: 491.073  Negative charged surface: 276.212  Volume: 408.75
  Hydrophobic surface: 638.105  Hydrophilic surface: 129.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.