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CHEMSTAR-ZINC02106003

 MMsINC code: MMs01080264
Type: Neutral
Formula: C23H22N2O5
SMILES:   O(C)c1cc2c([nH]c(C(OCC)=O)c2CCCN2C(=O)c3c(cccc3)C2=O)cc1
InChI:   InChI=1/C23H22N2O5/c1-3-30-23(28)20-15(18-13-14(29-2)10-11-19(18)24-20)9-6-12-25-21(26)16-7-4-5-8-17(16)22(25)27/h4-5,7-8,10-11,13,24H,3,6,9,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.438 g/mol  logS: -5.16801  SlogP: 3.58197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855931  Sterimol/B1: 2.474  Sterimol/B2: 2.68547  Sterimol/B3: 4.83696
  Sterimol/B4: 13.8693  Sterimol/L: 16.2069 
 
 Surface and Volume Properties
  Accessible surface: 700.844  Positive charged surface: 456.473  Negative charged surface: 240.135  Volume: 382
  Hydrophobic surface: 540.747  Hydrophilic surface: 160.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.