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ACROSORGANICS-ZINC04241120

 MMsINC code: MMs00016789
Type: Neutral
Formula: C26H30N2O6
SMILES:   O(C(C)(C)C)C(=O)N1CCC(NC(OCC2c3c(-c4c2cccc4)cccc3)=O)(CC1)C(
O)=O
InChI:   InChI=1/C26H30N2O6/c1-25(2,3)34-24(32)28-14-12-26(13-15-28,22(29)30)27-23(31)33-16-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,21H,12-16H2,1-3H3,(H,27,31)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.534 g/mol  logS: -5.76589  SlogP: 4.3794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724513  Sterimol/B1: 1.969  Sterimol/B2: 4.94243  Sterimol/B3: 6.47785
  Sterimol/B4: 6.9435  Sterimol/L: 19.7234 
 
 Surface and Volume Properties
  Accessible surface: 764.061  Positive charged surface: 492.979  Negative charged surface: 261.354  Volume: 441.125
  Hydrophobic surface: 595.108  Hydrophilic surface: 168.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00016790
ACROSORGANICS-ZINC04241120