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NCID-ZINC01715567

 MMsINC code: MMs02341395
Type: Neutral
Formula: C13H16O4
SMILES:   OC(=O)C(C(C)c1ccc(cc1)C)CC(O)=O
InChI:   InChI=1/C13H16O4/c1-8-3-5-10(6-4-8)9(2)11(13(16)17)7-12(14)15/h3-6,9,11H,7H2,1-2H3,(H,14,15)(H,16,17)/t9-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.267 g/mol  logS: -2.03913  SlogP: 2.27402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140988  Sterimol/B1: 3.39564  Sterimol/B2: 4.10692  Sterimol/B3: 4.65918
  Sterimol/B4: 5.46719  Sterimol/L: 13.1313 
 
 Surface and Volume Properties
  Accessible surface: 448.554  Positive charged surface: 278.067  Negative charged surface: 170.487  Volume: 226.375
  Hydrophobic surface: 273.103  Hydrophilic surface: 175.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02341396
NCID-ZINC01715567