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OTAVA-ZINC04540360

 MMsINC code: MMs02584946
Type: Neutral
Formula: C23H25NO5
SMILES:   O1c2c(-c3c(cc(OC)cc3)C1=O)ccc(OCC(=O)N1CC(CCC1)C)c2C
InChI:   InChI=1/C23H25NO5/c1-14-5-4-10-24(12-14)21(25)13-28-20-9-8-18-17-7-6-16(27-3)11-19(17)23(26)29-22(18)15(20)2/h6-9,11,14H,4-5,10,12-13H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.455 g/mol  logS: -5.97529  SlogP: 3.84052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134785  Sterimol/B1: 2.00362  Sterimol/B2: 2.70772  Sterimol/B3: 3.45938
  Sterimol/B4: 8.16123  Sterimol/L: 21.6111 
 
 Surface and Volume Properties
  Accessible surface: 668.871  Positive charged surface: 458.687  Negative charged surface: 200.202  Volume: 377.5
  Hydrophobic surface: 550.119  Hydrophilic surface: 118.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.