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PUBCHEM-ZINC06403224

 MMsINC code: MMs03707831
Type: Neutral
Formula: C24H29NO5
SMILES:   O1C2=C(CCCCCC2)C(O)=C(C(C2CC2)c2cc(NC(OCC)=O)ccc2)C1=O
InChI:   InChI=1/C24H29NO5/c1-2-29-24(28)25-17-9-7-8-16(14-17)20(15-12-13-15)21-22(26)18-10-5-3-4-6-11-19(18)30-23(21)27/h7-9,14-15,20,26H,2-6,10-13H2,1H3,(H,25,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.498 g/mol  logS: -6.77743  SlogP: 5.7258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123416  Sterimol/B1: 2.42989  Sterimol/B2: 2.97351  Sterimol/B3: 6.72457
  Sterimol/B4: 8.98476  Sterimol/L: 18.1025 
 
 Surface and Volume Properties
  Accessible surface: 674.781  Positive charged surface: 480.073  Negative charged surface: 194.708  Volume: 397.25
  Hydrophobic surface: 507.807  Hydrophilic surface: 166.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.