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PUBCHEM-ZINC05379850

 MMsINC code: MMs03252263
Type: Neutral
Formula: C18H26O5
SMILES:   Oc1c(cc(cc1C(C)(C)C)C(CC(O)=O)C(O)=O)C(C)(C)C
InChI:   InChI=1/C18H26O5/c1-17(2,3)12-7-10(11(16(22)23)9-14(19)20)8-13(15(12)21)18(4,5)6/h7-8,11,21H,9H2,1-6H3,(H,19,20)(H,22,23)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.401 g/mol  logS: -4.21838  SlogP: 3.6301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184908  Sterimol/B1: 2.21972  Sterimol/B2: 3.7372  Sterimol/B3: 3.95125
  Sterimol/B4: 9.5388  Sterimol/L: 13.3561 
 
 Surface and Volume Properties
  Accessible surface: 556.225  Positive charged surface: 369.381  Negative charged surface: 186.844  Volume: 315.375
  Hydrophobic surface: 285.042  Hydrophilic surface: 271.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs03252264
PUBCHEM-ZINC05379850