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PUBCHEM-ZINC00395730

 MMsINC code: MMs02673206
Type: Ionized
Formula: C17H23O3-
SMILES:   O(C(C)C)c1ccc(cc1)C1CC(CCC1)CC(=O)[O-]
InChI:   InChI=1/C17H24O3/c1-12(2)20-16-8-6-14(7-9-16)15-5-3-4-13(10-15)11-17(18)19/h6-9,12-13,15H,3-5,10-11H2,1-2H3,(H,18,19)/p-1/t13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.368 g/mol  logS: -4.73698  SlogP: 2.8876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645129  Sterimol/B1: 2.52938  Sterimol/B2: 3.1961  Sterimol/B3: 4.43754
  Sterimol/B4: 5.98905  Sterimol/L: 17.3865 
 
 Surface and Volume Properties
  Accessible surface: 547.697  Positive charged surface: 362.691  Negative charged surface: 185.007  Volume: 287.5
  Hydrophobic surface: 412.917  Hydrophilic surface: 134.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02673205
PUBCHEM-ZINC00395730