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NIH-ZINC04192527

 MMsINC code: MMs02533143
Type: Neutral
Formula: C20H24N2O5
SMILES:   O(C)c1cc(OC)ccc1NC(=O)CC(NCCc1ccccc1)C(O)=O
InChI:   InChI=1/C20H24N2O5/c1-26-15-8-9-16(18(12-15)27-2)22-19(23)13-17(20(24)25)21-11-10-14-6-4-3-5-7-14/h3-9,12,17,21H,10-11,13H2,1-2H3,(H,22,23)(H,24,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.421 g/mol  logS: -3.1618  SlogP: 2.31787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665372  Sterimol/B1: 2.28664  Sterimol/B2: 2.91199  Sterimol/B3: 5.06706
  Sterimol/B4: 10.3423  Sterimol/L: 17.6291 
 
 Surface and Volume Properties
  Accessible surface: 679.128  Positive charged surface: 475.818  Negative charged surface: 203.311  Volume: 357.625
  Hydrophobic surface: 538.542  Hydrophilic surface: 140.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.