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IBS-ZINC02094783

 MMsINC code: MMs01783264
Type: Neutral
Formula: C24H25NO6
SMILES:   O1c2c(ccc(OC(=O)C(NC(OCc3ccccc3)=O)C)c2)C(=CC1=O)CCCC
InChI:   InChI=1/C24H25NO6/c1-3-4-10-18-13-22(26)31-21-14-19(11-12-20(18)21)30-23(27)16(2)25-24(28)29-15-17-8-6-5-7-9-17/h5-9,11-14,16H,3-4,10,15H2,1-2H3,(H,25,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.465 g/mol  logS: -7.33772  SlogP: 4.6659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333741  Sterimol/B1: 3.65781  Sterimol/B2: 3.81209  Sterimol/B3: 3.95939
  Sterimol/B4: 7.37977  Sterimol/L: 23.1676 
 
 Surface and Volume Properties
  Accessible surface: 757.017  Positive charged surface: 460.391  Negative charged surface: 296.627  Volume: 405.625
  Hydrophobic surface: 559.133  Hydrophilic surface: 197.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.