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NCID-ZINC01748061

 MMsINC code: MMs02361366
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.301 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: 0.112373  Sterimol/B1: 2.42532  Sterimol/B2: 3.12875  Sterimol/B3: 4.15662
  Sterimol/B4: 5.20855  Sterimol/L: 13.7803 
 
 Surface and Volume Properties
  Accessible surface: 420.369  Positive charged surface: 288.444  Negative charged surface: 131.926  Volume: 217.25
  Hydrophobic surface: 298.55  Hydrophilic surface: 121.819
 
 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


MMs02361367
NCID-ZINC01748061