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PUBCHEM-ZINC03750754

 MMsINC code: MMs03069981
Type: Ionized
Formula: C13H17O3-
SMILES:   O(CC)c1c(C)c(C)c(cc1C)CC(=O)[O-]
InChI:   InChI=1/C13H18O3/c1-5-16-13-8(2)6-11(7-12(14)15)9(3)10(13)4/h6H,5,7H2,1-4H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.276 g/mol  logS: -2.84865  SlogP: 1.30293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997559  Sterimol/B1: 3.26036  Sterimol/B2: 3.34629  Sterimol/B3: 4.36717
  Sterimol/B4: 5.1392  Sterimol/L: 12.3448 
 
 Surface and Volume Properties
  Accessible surface: 436.993  Positive charged surface: 266.148  Negative charged surface: 170.845  Volume: 229.25
  Hydrophobic surface: 329.007  Hydrophilic surface: 107.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03069980
PUBCHEM-ZINC03750754