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PUBCHEM-ZINC05819635

 MMsINC code: MMs03398735
Type: Neutral
Formula: C22H25NO5
SMILES:   O1C2C34CCN(C(Cc5c3c1c(OC)cc5)C4(OC(=O)CCC)C=CC2=O)C
InChI:   InChI=1/C22H25NO5/c1-4-5-17(25)28-22-9-8-14(24)20-21(22)10-11-23(2)16(22)12-13-6-7-15(26-3)19(27-20)18(13)21/h6-9,16,20H,4-5,10-12H2,1-3H3/t16-,20+,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.444 g/mol  logS: -3.96953  SlogP: 2.17517  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115904  Sterimol/B1: 3.97389  Sterimol/B2: 4.13899  Sterimol/B3: 4.82645
  Sterimol/B4: 6.07131  Sterimol/L: 17.8187 
 
 Surface and Volume Properties
  Accessible surface: 599.203  Positive charged surface: 449.19  Negative charged surface: 150.013  Volume: 357.25
  Hydrophobic surface: 499.009  Hydrophilic surface: 100.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.