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PUBCHEM-ZINC05561135

 MMsINC code: MMs03307283
Type: Neutral
Formula: C15H20O3
SMILES:   OC(=O)CCCC(C(=O)c1ccccc1)CCC
InChI:   InChI=1/C15H20O3/c1-2-7-12(10-6-11-14(16)17)15(18)13-8-4-3-5-9-13/h3-5,8-9,12H,2,6-7,10-11H2,1H3,(H,16,17)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.322 g/mol  logS: -3.08522  SlogP: 3.5405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098986  Sterimol/B1: 2.0018  Sterimol/B2: 2.88828  Sterimol/B3: 4.54257
  Sterimol/B4: 7.08257  Sterimol/L: 15.6722 
 
 Surface and Volume Properties
  Accessible surface: 503.345  Positive charged surface: 315.669  Negative charged surface: 187.677  Volume: 256.5
  Hydrophobic surface: 353.148  Hydrophilic surface: 150.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03307284
PUBCHEM-ZINC05561135