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IBS-ZINC04089785

 MMsINC code: MMs01880197
Type: Neutral
Formula: C25H23NO4
SMILES:   O1c2c(cc3c(oc(C)c3-c3ccccc3)c2)C(C)=C(CCC(=O)NC2CC2)C1=O
InChI:   InChI=1/C25H23NO4/c1-14-18(10-11-23(27)26-17-8-9-17)25(28)30-21-13-22-20(12-19(14)21)24(15(2)29-22)16-6-4-3-5-7-16/h3-7,12-13,17H,8-11H2,1-2H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.462 g/mol  logS: -7.78488  SlogP: 5.15952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408376  Sterimol/B1: 2.51607  Sterimol/B2: 4.60031  Sterimol/B3: 5.23576
  Sterimol/B4: 6.50233  Sterimol/L: 19.6688 
 
 Surface and Volume Properties
  Accessible surface: 697.262  Positive charged surface: 407.665  Negative charged surface: 284.881  Volume: 391.125
  Hydrophobic surface: 541.239  Hydrophilic surface: 156.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.