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APOLLO-ZINC04288734

 MMsINC code: MMs00058539
Type: Neutral
Formula: C25H29NO8
SMILES:   O1C2C(OC(OC2)c2ccccc2)C(OC(C(O)=O)C)C(NC(=O)C)C1OCc1ccccc1
InChI:   InChI=1/C25H29NO8/c1-15(23(28)29)32-22-20(26-16(2)27)25(30-13-17-9-5-3-6-10-17)33-19-14-31-24(34-21(19)22)18-11-7-4-8-12-18/h3-12,15,19-22,24-25H,13-14H2,1-2H3,(H,26,27)(H,28,29)/t15-,19-,20-,21-,22-,24+,25+/m1/s1

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Potential Energy
Epot(MMFF94)=119.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.506 g/mol  logS: -4.40166  SlogP: 2.7672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219892  Sterimol/B1: 2.15969  Sterimol/B2: 5.02542  Sterimol/B3: 7.71751
  Sterimol/B4: 7.97191  Sterimol/L: 17.0126 
 
 Surface and Volume Properties
  Accessible surface: 731.673  Positive charged surface: 437.705  Negative charged surface: 293.968  Volume: 437
  Hydrophobic surface: 557.75  Hydrophilic surface: 173.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00058540
APOLLO-ZINC04288734