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ACROSORGANICS-ZINC02583483

 MMsINC code: MMs00014824
Type: Neutral
Formula: C28H29NO5
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)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.295 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: 0.0792342  Sterimol/B1: 3.97436  Sterimol/B2: 5.12779  Sterimol/B3: 6.3546
  Sterimol/B4: 6.81471  Sterimol/L: 21.1679 
 
 Surface and Volume Properties
  Accessible surface: 774.487  Positive charged surface: 464.733  Negative charged surface: 301.345  Volume: 445.125
  Hydrophobic surface: 593.688  Hydrophilic surface: 180.799
 
 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


MMs00014825
ACROSORGANICS-ZINC02583483