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ACROSORGANICS-ZINC02583483

 MMsINC code: MMs00014825
Type: Ionized
Formula: C28H28NO5-
SMILES:   O(C(C)(C)C)c1cc(ccc1)C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(=O)
[O-]
InChI:   InChI=1/C28H29NO5/c1-28(2,3)34-19-10-8-9-18(15-19)25(16-26(30)31)29-27(32)33-17-24-22-13-6-4-11-20(22)21-12-5-7-14-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,29,32)(H,30,31)/p-1/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.534 g/mol  logS: -7.03076  SlogP: 4.6792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744919  Sterimol/B1: 4.28929  Sterimol/B2: 4.37774  Sterimol/B3: 4.96999
  Sterimol/B4: 7.9414  Sterimol/L: 19.3599 
 
 Surface and Volume Properties
  Accessible surface: 777.999  Positive charged surface: 443.627  Negative charged surface: 324.332  Volume: 452.375
  Hydrophobic surface: 596.288  Hydrophilic surface: 181.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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: 0
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Parent related molecule:


MMs00014824
ACROSORGANICS-ZINC02583483