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OAKWOOD-ZINC02378652

 MMsINC code: MMs02543417
Type: Neutral
Formula: C13H16O3
SMILES:   OC(=O)CCCC(=O)c1cc(cc(c1)C)C
InChI:   InChI=1/C13H16O3/c1-9-6-10(2)8-11(7-9)12(14)4-3-5-13(15)16/h6-8H,3-5H2,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.268 g/mol  logS: -2.59908  SlogP: 2.74104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188398  Sterimol/B1: 2.0389  Sterimol/B2: 2.51214  Sterimol/B3: 2.51449
  Sterimol/B4: 7.16611  Sterimol/L: 15.4065 
 
 Surface and Volume Properties
  Accessible surface: 471.013  Positive charged surface: 295.767  Negative charged surface: 175.246  Volume: 224.75
  Hydrophobic surface: 340.132  Hydrophilic surface: 130.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02543418
OAKWOOD-ZINC02378652