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IBS-ZINC04085479

 MMsINC code: MMs01879614
Type: Neutral
Formula: C24H23NO5
SMILES:   O1c2c(cc3c(occ3C)c2C)C(C)=C(CC(=O)NCC(O)c2ccccc2)C1=O
InChI:   InChI=1/C24H23NO5/c1-13-12-29-22-15(3)23-18(9-17(13)22)14(2)19(24(28)30-23)10-21(27)25-11-20(26)16-7-5-4-6-8-16/h4-9,12,20,26H,10-11H2,1-3H3,(H,25,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.45 g/mol  logS: -6.49711  SlogP: 4.07754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662891  Sterimol/B1: 2.06655  Sterimol/B2: 3.78051  Sterimol/B3: 4.52422
  Sterimol/B4: 8.05257  Sterimol/L: 20.0503 
 
 Surface and Volume Properties
  Accessible surface: 696.635  Positive charged surface: 409.303  Negative charged surface: 281.526  Volume: 386
  Hydrophobic surface: 568.442  Hydrophilic surface: 128.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.