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PUBCHEM-ZINC06794734

 MMsINC code: MMs03862430
Type: Neutral
Formula: C22H25NO7
SMILES:   O1\C(\C=CC(=O)C1C(C(=O)N1C(COC1=O)c1ccccc1)C)=C/CCOCCO
InChI:   InChI=1/C22H25NO7/c1-15(20-19(25)10-9-17(30-20)8-5-12-28-13-11-24)21(26)23-18(14-29-22(23)27)16-6-3-2-4-7-16/h2-4,6-10,15,18,20,24H,5,11-14H2,1H3/b17-8+/t15-,18-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=84.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.442 g/mol  logS: -3.52194  SlogP: 2.2451  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0537506  Sterimol/B1: 2.04542  Sterimol/B2: 3.8589  Sterimol/B3: 4.08969
  Sterimol/B4: 9.38081  Sterimol/L: 19.189 
 
 Surface and Volume Properties
  Accessible surface: 684.659  Positive charged surface: 481.096  Negative charged surface: 203.563  Volume: 387.625
  Hydrophobic surface: 518.042  Hydrophilic surface: 166.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.