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PUBCHEM-ZINC04829519

 MMsINC code: MMs03176591
Type: Neutral
Formula: C21H24N2O6
SMILES:   O(Cc1ccccc1)C(=O)CNC(=O)C(NC(OCc1ccccc1)=O)C(O)C
InChI:   InChI=1/C21H24N2O6/c1-15(24)19(23-21(27)29-14-17-10-6-3-7-11-17)20(26)22-12-18(25)28-13-16-8-4-2-5-9-16/h2-11,15,19,24H,12-14H2,1H3,(H,22,26)(H,23,27)/t15-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.431 g/mol  logS: -4.08114  SlogP: 2.0546  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0298462  Sterimol/B1: 2.48785  Sterimol/B2: 3.16853  Sterimol/B3: 4.11202
  Sterimol/B4: 8.22041  Sterimol/L: 23.4215 
 
 Surface and Volume Properties
  Accessible surface: 729.336  Positive charged surface: 444.1  Negative charged surface: 285.235  Volume: 380.375
  Hydrophobic surface: 535.35  Hydrophilic surface: 193.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.