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ASINEX-ZINC04197937

 MMsINC code: MMs00317402
Type: Tautomer
Formula: C17H24O4
SMILES:   OC=1CC(CC(=O)C=1CC=1C(=O)CC(CC=1O)(C)C)(C)C
InChI:   InChI=1/C17H24O4/c1-16(2)6-12(18)10(13(19)7-16)5-11-14(20)8-17(3,4)9-15(11)21/h18,20H,5-9H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.375 g/mol  logS: -2.80392  SlogP: 3.7789  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.167251  Sterimol/B1: 2.41654  Sterimol/B2: 3.72348  Sterimol/B3: 4.41779
  Sterimol/B4: 5.81275  Sterimol/L: 13.8325 
 
 Surface and Volume Properties
  Accessible surface: 491.72  Positive charged surface: 337.901  Negative charged surface: 153.818  Volume: 289.125
  Hydrophobic surface: 327.273  Hydrophilic surface: 164.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00317401
ASINEX-ZINC04197937