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ACDBLOCKS-ZINC02022916

 MMsINC code: MMs00000415
Type: Neutral
Formula: C12H16O3
SMILES:   O(CCCC)c1ccc(cc1)CC(O)=O
InChI:   InChI=1/C12H16O3/c1-2-3-8-15-11-6-4-10(5-7-11)9-12(13)14/h4-7H,2-3,8-9H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.257 g/mol  logS: -2.51033  SlogP: 2.49257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377326  Sterimol/B1: 3.06749  Sterimol/B2: 3.14856  Sterimol/B3: 3.18233
  Sterimol/B4: 4.43508  Sterimol/L: 16.0932 
 
 Surface and Volume Properties
  Accessible surface: 459.528  Positive charged surface: 313.248  Negative charged surface: 146.28  Volume: 213.75
  Hydrophobic surface: 335.905  Hydrophilic surface: 123.623
 
 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


MMs00000416
ACDBLOCKS-ZINC02022916