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PUBCHEM-ZINC04976746

 MMsINC code: MMs03187061
Type: Neutral
Formula: C18H24O4
SMILES:   O(C(=O)c1ccccc1C(O)=O)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C18H24O4/c1-11(2)13-9-8-12(3)10-16(13)22-18(21)15-7-5-4-6-14(15)17(19)20/h4-7,11-13,16H,8-10H2,1-3H3,(H,19,20)/t12-,13-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.386 g/mol  logS: -4.95458  SlogP: 4.0024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172181  Sterimol/B1: 2.39634  Sterimol/B2: 3.78299  Sterimol/B3: 3.98333
  Sterimol/B4: 7.89194  Sterimol/L: 12.7159 
 
 Surface and Volume Properties
  Accessible surface: 517.331  Positive charged surface: 346.254  Negative charged surface: 171.077  Volume: 302.875
  Hydrophobic surface: 386.463  Hydrophilic surface: 130.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03187062
PUBCHEM-ZINC04976746