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PUBCHEM-ZINC05760166

 MMsINC code: MMs03373674
Type: Neutral
Formula: C13H18O3
SMILES:   OC(=O)C(CO)c1ccc(cc1)CC(C)C
InChI:   InChI=1/C13H18O3/c1-9(2)7-10-3-5-11(6-4-10)12(8-14)13(15)16/h3-6,9,12,14H,7-8H2,1-2H3,(H,15,16)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.284 g/mol  logS: -3.10735  SlogP: 2.04557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098912  Sterimol/B1: 2.65552  Sterimol/B2: 3.39591  Sterimol/B3: 4.00251
  Sterimol/B4: 4.13398  Sterimol/L: 13.7915 
 
 Surface and Volume Properties
  Accessible surface: 450.897  Positive charged surface: 310.644  Negative charged surface: 140.253  Volume: 228.125
  Hydrophobic surface: 283.248  Hydrophilic surface: 167.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03373675
PUBCHEM-ZINC05760166