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PUBCHEM-ZINC05275402

 MMsINC code: MMs03229911
Type: Neutral
Formula: C15H18O4
SMILES:   OC(=O)C1CCC(CC1C)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C15H18O4/c1-9-8-12(6-7-13(9)15(18)19)10-2-4-11(5-3-10)14(16)17/h2-5,9,12-13H,6-8H2,1H3,(H,16,17)(H,18,19)/t9-,12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.305 g/mol  logS: -3.42768  SlogP: 2.9892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150812  Sterimol/B1: 2.26918  Sterimol/B2: 3.41059  Sterimol/B3: 5.27667
  Sterimol/B4: 5.98407  Sterimol/L: 13.7822 
 
 Surface and Volume Properties
  Accessible surface: 469.359  Positive charged surface: 302.014  Negative charged surface: 167.345  Volume: 249.125
  Hydrophobic surface: 286.294  Hydrophilic surface: 183.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03229912
PUBCHEM-ZINC05275402