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OAKWOOD-ZINC04312745

 MMsINC code: MMs02553001
Type: Neutral
Formula: C15H16O3
SMILES:   OC1(CCCCC1)C#Cc1ccc(cc1)C(O)=O
InChI:   InChI=1/C15H16O3/c16-14(17)13-6-4-12(5-7-13)8-11-15(18)9-2-1-3-10-15/h4-7,18H,1-3,9-10H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.29 g/mol  logS: -3.52468  SlogP: 2.43151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842267  Sterimol/B1: 2.47447  Sterimol/B2: 3.77862  Sterimol/B3: 3.88111
  Sterimol/B4: 5.51075  Sterimol/L: 14.5955 
 
 Surface and Volume Properties
  Accessible surface: 479.51  Positive charged surface: 300.829  Negative charged surface: 178.68  Volume: 244.125
  Hydrophobic surface: 339.023  Hydrophilic surface: 140.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02553002
OAKWOOD-ZINC04312745