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CHEMDIV-ZINC02674120

MMsINC code: MMs00883858

Type: Neutral
Formula: C21H23NO5
SMILES:   O(Cc1ccccc1)C(=O)C(NC(=O)C)CCC(OCc1ccccc1)=O
InChI:   InChI=1/C21H23NO5/c1-16(23)22-19(21(25)27-15-18-10-6-3-7-11-18)12-13-20(24)26-14-17-8-4-2-5-9-17/h2-11,19H,12-15H2,1H3,(H,22,23)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.0954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.417 g/mol  logS: -4.2063  SlogP: 3.2909  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0439254  Sterimol/B1: 2.01827  Sterimol/B2: 3.46154  Sterimol/B3: 3.51657
  Sterimol/B4: 10.6955  Sterimol/L: 19.5439 
 
 Surface and Volume Properties
  Accessible surface: 696.875  Positive charged surface: 425.751  Negative charged surface: 271.123  Volume: 360.375
  Hydrophobic surface: 584.046  Hydrophilic surface: 112.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.