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PUBCHEM-ZINC05465040

 MMsINC code: MMs03277383
Type: Ionized
Formula: C19H24O4-2
SMILES:   O=C([O-])C1=C2C(CC1(C)C)=CC1(CC(CC2(C1)C(=O)[O-])(C)C)C
InChI:   InChI=1/C19H26O4/c1-16(2)8-18(5)7-11-6-17(3,4)13(14(20)21)12(11)19(9-16,10-18)15(22)23/h7H,6,8-10H2,1-5H3,(H,20,21)(H,22,23)/p-2/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.397 g/mol  logS: -5.37839  SlogP: 1.3555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.346127  Sterimol/B1: 4.24183  Sterimol/B2: 4.28611  Sterimol/B3: 5.23936
  Sterimol/B4: 5.48252  Sterimol/L: 11.7255 
 
 Surface and Volume Properties
  Accessible surface: 500.284  Positive charged surface: 309.688  Negative charged surface: 190.596  Volume: 312.25
  Hydrophobic surface: 306.417  Hydrophilic surface: 193.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03277382
PUBCHEM-ZINC05465040