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ACROSORGANICS-ZINC02583484

 MMsINC code: MMs00014826
Type: Neutral
Formula: C28H29NO5
SMILES:   O(C(C)(C)C)c1ccccc1C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(O)=O
InChI:   InChI=1/C28H29NO5/c1-28(2,3)34-25-15-9-8-14-22(25)24(16-26(30)31)29-27(32)33-17-23-20-12-6-4-10-18(20)19-11-5-7-13-21(19)23/h4-15,23-24H,16-17H2,1-3H3,(H,29,32)(H,30,31)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.542 g/mol  logS: -6.77031  SlogP: 6.0139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622654  Sterimol/B1: 3.87235  Sterimol/B2: 4.89337  Sterimol/B3: 5.61172
  Sterimol/B4: 6.06243  Sterimol/L: 19.2601 
 
 Surface and Volume Properties
  Accessible surface: 761.914  Positive charged surface: 447.763  Negative charged surface: 304.405  Volume: 443.625
  Hydrophobic surface: 597.735  Hydrophilic surface: 164.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs00014827
ACROSORGANICS-ZINC02583484