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PUBCHEM-ZINC06884993

 MMsINC code: MMs03889362
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)=81.0451 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: 0.143501  Sterimol/B1: 2.51545  Sterimol/B2: 3.46676  Sterimol/B3: 4.78194
  Sterimol/B4: 9.14479  Sterimol/L: 17.3129 
 
 Surface and Volume Properties
  Accessible surface: 641.634  Positive charged surface: 425.013  Negative charged surface: 216.621  Volume: 363.375
  Hydrophobic surface: 492.023  Hydrophilic surface: 149.611
 
 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.