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PUBCHEM-ZINC05465040

 MMsINC code: MMs03277382
Type: Neutral
Formula: C19H26O4
SMILES:   OC(=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)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=215.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.413 g/mol  logS: -4.85749  SlogP: 4.0249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.444628  Sterimol/B1: 3.29047  Sterimol/B2: 3.30458  Sterimol/B3: 5.84045
  Sterimol/B4: 6.23254  Sterimol/L: 11.3588 
 
 Surface and Volume Properties
  Accessible surface: 497.147  Positive charged surface: 345.788  Negative charged surface: 151.359  Volume: 305.25
  Hydrophobic surface: 296.175  Hydrophilic surface: 200.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03277383
PUBCHEM-ZINC05465040