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PUBCHEM-ZINC04764066

 MMsINC code: MMs03168066
Type: Neutral
Formula: C23H28N2O5
SMILES:   O(Cc1ccccc1)C(=O)C(NC(=O)CCNC(OCc1ccccc1)=O)C(C)C
InChI:   InChI=1/C23H28N2O5/c1-17(2)21(22(27)29-15-18-9-5-3-6-10-18)25-20(26)13-14-24-23(28)30-16-19-11-7-4-8-12-19/h3-12,17,21H,13-16H2,1-2H3,(H,24,28)(H,25,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.486 g/mol  logS: -4.56914  SlogP: 3.7199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250727  Sterimol/B1: 2.51609  Sterimol/B2: 3.4001  Sterimol/B3: 3.65124
  Sterimol/B4: 6.87991  Sterimol/L: 25.3105 
 
 Surface and Volume Properties
  Accessible surface: 758.24  Positive charged surface: 486.851  Negative charged surface: 271.388  Volume: 406.125
  Hydrophobic surface: 590.811  Hydrophilic surface: 167.429
 
 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.