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NCID-ZINC01748063

 MMsINC code: MMs02361368
Type: Neutral
Formula: C13H16O3
SMILES:   OC1CCCCC1c1ccc(cc1)C(O)=O
InChI:   InChI=1/C13H16O3/c14-12-4-2-1-3-11(12)9-5-7-10(8-6-9)13(15)16/h5-8,11-12,14H,1-4H2,(H,15,16)/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.268 g/mol  logS: -2.3307  SlogP: 2.4033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137718  Sterimol/B1: 2.33324  Sterimol/B2: 3.32783  Sterimol/B3: 4.37752
  Sterimol/B4: 4.51458  Sterimol/L: 13.7932 
 
 Surface and Volume Properties
  Accessible surface: 425.483  Positive charged surface: 286.595  Negative charged surface: 138.888  Volume: 217.5
  Hydrophobic surface: 289.599  Hydrophilic surface: 135.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02361369
NCID-ZINC01748063