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PUBCHEM-ZINC06884995

 MMsINC code: MMs03889364
Type: Neutral
Formula: C22H23NO5
SMILES:   O1C2C(OC1(c1ccccc1)c1ccccc1)C=C(CC2O)C(=O)NCCO
InChI:   InChI=1/C22H23NO5/c24-12-11-23-21(26)15-13-18(25)20-19(14-15)27-22(28-20,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,14,18-20,24-25H,11-13H2,(H,23,26)/t18-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.428 g/mol  logS: -3.93008  SlogP: 1.7827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112761  Sterimol/B1: 2.38007  Sterimol/B2: 3.91806  Sterimol/B3: 4.41068
  Sterimol/B4: 9.27683  Sterimol/L: 16.3749 
 
 Surface and Volume Properties
  Accessible surface: 649.591  Positive charged surface: 424.633  Negative charged surface: 224.958  Volume: 360.75
  Hydrophobic surface: 502.583  Hydrophilic surface: 147.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.