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PUBCHEM-ZINC05132759

 MMsINC code: MMs03207722
Type: Neutral
Formula: C22H23NO5
SMILES:   O1C2C34CCN(C(Cc5c3c1c(OC)cc5)C4(OC(=O)\C=C\C)C=CC2=O)C
InChI:   InChI=1/C22H23NO5/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/h4-9,16,20H,10-12H2,1-3H3/b5-4+/t16-,20+,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.428 g/mol  logS: -4.07181  SlogP: 1.95117  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123462  Sterimol/B1: 4.04243  Sterimol/B2: 4.04545  Sterimol/B3: 4.6839
  Sterimol/B4: 6.16125  Sterimol/L: 17.7529 
 
 Surface and Volume Properties
  Accessible surface: 596.62  Positive charged surface: 421.268  Negative charged surface: 175.351  Volume: 352.75
  Hydrophobic surface: 497.601  Hydrophilic surface: 99.019
 
 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.