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NCID-ZINC05023188

 MMsINC code: MMs02429173
Type: Neutral
Formula: C21H24N2O5
SMILES:   O(Cc1ccccc1)C(=O)CCNC(=O)C(NC(OCc1ccccc1)=O)C
InChI:   InChI=1/C21H24N2O5/c1-16(23-21(26)28-15-18-10-6-3-7-11-18)20(25)22-13-12-19(24)27-14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3,(H,22,25)(H,23,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.432 g/mol  logS: -4.1656  SlogP: 3.0838  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0226206  Sterimol/B1: 2.0738  Sterimol/B2: 3.40649  Sterimol/B3: 3.66195
  Sterimol/B4: 6.99272  Sterimol/L: 25.1026 
 
 Surface and Volume Properties
  Accessible surface: 734.816  Positive charged surface: 450.65  Negative charged surface: 284.166  Volume: 376.125
  Hydrophobic surface: 569.66  Hydrophilic surface: 165.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.