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MDPI-ZINC04701290

 MMsINC code: MMs02187592
Type: Ionized
Formula: C13H19O3-
SMILES:   OC1/C(/C2CCC1(C)C2(C)C)=C\CC(=O)[O-]
InChI:   InChI=1/C13H20O3/c1-12(2)9-6-7-13(12,3)11(16)8(9)4-5-10(14)15/h4,9,11,16H,5-7H2,1-3H3,(H,14,15)/p-1/b8-4-/t9-,11+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.292 g/mol  logS: -2.32308  SlogP: 0.8698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.317637  Sterimol/B1: 3.08727  Sterimol/B2: 3.47557  Sterimol/B3: 4.6934
  Sterimol/B4: 5.33815  Sterimol/L: 11.5707 
 
 Surface and Volume Properties
  Accessible surface: 422.305  Positive charged surface: 265.44  Negative charged surface: 156.864  Volume: 227.875
  Hydrophobic surface: 255.177  Hydrophilic surface: 167.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02187591
MDPI-ZINC04701290