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PUBCHEM-ZINC06170100

 MMsINC code: MMs03578429
Type: Neutral
Formula: C21H22N2O5
SMILES:   O(C)c1cc(ccc1O)C1NC(=O)NC(=C)C1C(OCCc1ccccc1)=O
InChI:   InChI=1/C21H22N2O5/c1-13-18(20(25)28-11-10-14-6-4-3-5-7-14)19(23-21(26)22-13)15-8-9-16(24)17(12-15)27-2/h3-9,12,18-19,24H,1,10-11H2,2H3,(H2,22,23,26)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -3.7653  SlogP: 2.76597  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.168725  Sterimol/B1: 2.29141  Sterimol/B2: 2.41497  Sterimol/B3: 6.43755
  Sterimol/B4: 9.89692  Sterimol/L: 14.6738 
 
 Surface and Volume Properties
  Accessible surface: 633.882  Positive charged surface: 400.08  Negative charged surface: 233.802  Volume: 357.625
  Hydrophobic surface: 429.456  Hydrophilic surface: 204.426
 
 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.