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PUBCHEM-ZINC03062824

 MMsINC code: MMs02988367
Type: Tautomer
Formula: C25H29NO4
SMILES:   OC=1CC(CC(=O)C=1C(C=1C(=O)CC(CC=1O)(C)C)c1c2c([nH]c1)cccc2)(
C)C
InChI:   InChI=1/C25H29NO4/c1-24(2)9-17(27)22(18(28)10-24)21(15-13-26-16-8-6-5-7-14(15)16)23-19(29)11-25(3,4)12-20(23)30/h5-8,13,21,26-27,29H,9-12H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.51 g/mol  logS: -4.91583  SlogP: 5.6539  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.201646  Sterimol/B1: 3.20922  Sterimol/B2: 4.95422  Sterimol/B3: 6.2402
  Sterimol/B4: 6.89444  Sterimol/L: 14.2407 
 
 Surface and Volume Properties
  Accessible surface: 618.294  Positive charged surface: 391.201  Negative charged surface: 225.134  Volume: 393.875
  Hydrophobic surface: 452.378  Hydrophilic surface: 165.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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: 1
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Parent related molecule:


MMs02988365
PUBCHEM-ZINC03062824