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ANALYTICONDISCOVERY-ZINC04222620

 MMsINC code: MMs00031093
Type: Ionized
Formula: C18H25O3-
SMILES:   O(CCC)c1cc(c2c(CC(CC2)C(C(=O)[O-])C)c1C)C
InChI:   InChI=1/C18H26O3/c1-5-8-21-17-9-11(2)15-7-6-14(12(3)18(19)20)10-16(15)13(17)4/h9,12,14H,5-8,10H2,1-4H3,(H,19,20)/p-1/t12-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.395 g/mol  logS: -4.37596  SlogP: 2.58308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339613  Sterimol/B1: 3.30092  Sterimol/B2: 3.31282  Sterimol/B3: 4.48215
  Sterimol/B4: 6.02648  Sterimol/L: 17.0779 
 
 Surface and Volume Properties
  Accessible surface: 563.45  Positive charged surface: 375.609  Negative charged surface: 187.841  Volume: 304.125
  Hydrophobic surface: 449.149  Hydrophilic surface: 114.301
 
 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:


MMs00031092
ANALYTICONDISCOVERY-ZINC04222620