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ENAMINE-ZINC02623499

 MMsINC code: MMs01256990
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9512 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: 0.0334569  Sterimol/B1: 3.43327  Sterimol/B2: 3.96109  Sterimol/B3: 5.79127
  Sterimol/B4: 6.2627  Sterimol/L: 22.3904 
 
 Surface and Volume Properties
  Accessible surface: 712.605  Positive charged surface: 492.519  Negative charged surface: 220.085  Volume: 384.5
  Hydrophobic surface: 519.433  Hydrophilic surface: 193.172
 
 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


MMs01256991
ENAMINE-ZINC02623499