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ACROSORGANICS-ZINC04284079

 MMsINC code: MMs00017987
Type: Neutral
Formula: C28H34N2O6
SMILES:   O(C(C)(C)C)C(=O)N1CCC(CC1)CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)
C(O)=O
InChI:   InChI=1/C28H34N2O6/c1-28(2,3)36-27(34)30-14-12-18(13-15-30)16-24(25(31)32)29-26(33)35-17-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-11,18,23-24H,12-17H2,1-3H3,(H,29,33)(H,31,32)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.588 g/mol  logS: -6.04399  SlogP: 5.0155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579357  Sterimol/B1: 4.23547  Sterimol/B2: 4.58512  Sterimol/B3: 6.27095
  Sterimol/B4: 6.6547  Sterimol/L: 21.076 
 
 Surface and Volume Properties
  Accessible surface: 836.368  Positive charged surface: 538.363  Negative charged surface: 287.729  Volume: 478
  Hydrophobic surface: 641.388  Hydrophilic surface: 194.98
 
 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


MMs00017988
ACROSORGANICS-ZINC04284079