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NCID-ZINC05341211

 MMsINC code: MMs02453548
Type: Neutral
Formula: C25H31NO6
SMILES:   O1C2C(OC(OC2)(C)C)C(OCc2ccccc2)C(NC(=O)C)C1OCc1ccccc1
InChI:   InChI=1/C25H31NO6/c1-17(27)26-21-23(28-14-18-10-6-4-7-11-18)22-20(16-30-25(2,3)32-22)31-24(21)29-15-19-12-8-5-9-13-19/h4-13,20-24H,14-16H2,1-3H3,(H,26,27)/t20-,21+,22+,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.524 g/mol  logS: -4.90826  SlogP: 3.7025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248092  Sterimol/B1: 2.54511  Sterimol/B2: 2.67474  Sterimol/B3: 7.56988
  Sterimol/B4: 7.71023  Sterimol/L: 15.5594 
 
 Surface and Volume Properties
  Accessible surface: 668.168  Positive charged surface: 456.791  Negative charged surface: 211.376  Volume: 430.625
  Hydrophobic surface: 569.309  Hydrophilic surface: 98.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.