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ENAMINE-ZINC02623498

MMsINC code: MMs01256988

Type: Neutral
Formula: C22H24N2O6
SMILES:   O(C)c1cc(ccc1OC)CCN1C(=O)C(Nc2ccc(cc2)CC(O)=O)CC1=O
InChI:   InChI=1/C22H24N2O6/c1-29-18-8-5-15(11-19(18)30-2)9-10-24-20(25)13-17(22(24)28)23-16-6-3-14(4-7-16)12-21(26)27/h3-8,11,17,23H,9-10,12-13H2,1-2H3,(H,26,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=95.4798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.442 g/mol  logS: -3.62699  SlogP: 2.11294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307622  Sterimol/B1: 2.96316  Sterimol/B2: 4.07334  Sterimol/B3: 5.6551
  Sterimol/B4: 6.48257  Sterimol/L: 20.4262 
 
 Surface and Volume Properties
  Accessible surface: 715.444  Positive charged surface: 495.895  Negative charged surface: 219.549  Volume: 386
  Hydrophobic surface: 522.077  Hydrophilic surface: 193.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs01256989
ENAMINE-ZINC02623498