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PUBCHEM-ZINC06070396

 MMsINC code: MMs03523267
Type: Neutral
Formula: C19H22O4
SMILES:   O=C1CCC2(C(CC(=O)c3c2cc(C(O)=O)c(c3)C)C1(C)C)C
InChI:   InChI=1/C19H22O4/c1-10-7-12-13(8-11(10)17(22)23)19(4)6-5-16(21)18(2,3)15(19)9-14(12)20/h7-8,15H,5-6,9H2,1-4H3,(H,22,23)/t15-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.381 g/mol  logS: -3.8278  SlogP: 3.54262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115284  Sterimol/B1: 3.58303  Sterimol/B2: 3.93379  Sterimol/B3: 4.09308
  Sterimol/B4: 6.11031  Sterimol/L: 13.4478 
 
 Surface and Volume Properties
  Accessible surface: 502.232  Positive charged surface: 298.416  Negative charged surface: 203.816  Volume: 299.875
  Hydrophobic surface: 300.608  Hydrophilic surface: 201.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03523268
PUBCHEM-ZINC06070396