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ASINEX-ZINC04016326

 MMsINC code: MMs00296612
Type: Tautomer
Formula: C19H28O4
SMILES:   OC=1CC(CC(=O)C=1C(CC)C1C(=O)CC(CC1=O)(C)C)(C)C
InChI:   InChI=1/C19H28O4/c1-6-11(16-12(20)7-18(2,3)8-13(16)21)17-14(22)9-19(4,5)10-15(17)23/h11,16,22H,6-10H2,1-5H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.429 g/mol  logS: -3.7327  SlogP: 3.7882  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.152449  Sterimol/B1: 2.54528  Sterimol/B2: 3.14963  Sterimol/B3: 4.9234
  Sterimol/B4: 6.95828  Sterimol/L: 14.2248 
 
 Surface and Volume Properties
  Accessible surface: 528.749  Positive charged surface: 343.699  Negative charged surface: 185.05  Volume: 322.75
  Hydrophobic surface: 339.137  Hydrophilic surface: 189.612
 
 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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Parent related molecule:


MMs00296611
ASINEX-ZINC04016326