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IBS-ZINC06759527

 MMsINC code: MMs01969794
Type: Neutral
Formula: C22H25NO5
SMILES:   O1c2c(-c3c(cccc3)C1=O)ccc(OCC(=O)NC(CC(C)C)CO)c2C
InChI:   InChI=1/C22H25NO5/c1-13(2)10-15(11-24)23-20(25)12-27-19-9-8-17-16-6-4-5-7-18(16)22(26)28-21(17)14(19)3/h4-9,13,15,24H,10-12H2,1-3H3,(H,23,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.444 g/mol  logS: -6.43186  SlogP: 3.09662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055533  Sterimol/B1: 2.21927  Sterimol/B2: 3.34835  Sterimol/B3: 6.13051
  Sterimol/B4: 7.63354  Sterimol/L: 19.6634 
 
 Surface and Volume Properties
  Accessible surface: 669.889  Positive charged surface: 426.891  Negative charged surface: 232.883  Volume: 372.375
  Hydrophobic surface: 494.695  Hydrophilic surface: 175.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.