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NCID-ZINC04974559

 MMsINC code: MMs02422589
Type: Neutral
Formula: C13H16O3
SMILES:   O1CCCC(c2cc(ccc12)C(O)=O)(C)C
InChI:   InChI=1/C13H16O3/c1-13(2)6-3-7-16-11-5-4-9(12(14)15)8-10(11)13/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.268 g/mol  logS: -3.02251  SlogP: 2.835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136626  Sterimol/B1: 2.07955  Sterimol/B2: 3.35522  Sterimol/B3: 3.78277
  Sterimol/B4: 6.96591  Sterimol/L: 12.0932 
 
 Surface and Volume Properties
  Accessible surface: 417.63  Positive charged surface: 276.965  Negative charged surface: 140.665  Volume: 215.5
  Hydrophobic surface: 281.827  Hydrophilic surface: 135.803
 
 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


MMs02422590
NCID-ZINC04974559