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NCID-ZINC01577598

 MMsINC code: MMs02235825
Type: Neutral
Formula: C13H18O3
SMILES:   OC(C(C(O)=O)(C)c1ccccc1)CCC
InChI:   InChI=1/C13H18O3/c1-3-7-11(14)13(2,12(15)16)10-8-5-4-6-9-10/h4-6,8-9,11,14H,3,7H2,1-2H3,(H,15,16)/t11-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.284 g/mol  logS: -2.33374  SlogP: 2.1899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143295  Sterimol/B1: 3.89473  Sterimol/B2: 4.03995  Sterimol/B3: 4.06066
  Sterimol/B4: 4.92127  Sterimol/L: 13.5104 
 
 Surface and Volume Properties
  Accessible surface: 443.249  Positive charged surface: 272.115  Negative charged surface: 171.134  Volume: 226.5
  Hydrophobic surface: 309.072  Hydrophilic surface: 134.177
 
 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


MMs02235826
NCID-ZINC01577598