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MDPI-ZINC04266237

 MMsINC code: MMs02185570
Type: Ionized
Formula: C15H21O3-
SMILES:   O=C1/C(/C2CCC1(C)C2(C)C)=C/C(CC)C(=O)[O-]
InChI:   InChI=1/C15H22O3/c1-5-9(13(17)18)8-10-11-6-7-15(4,12(10)16)14(11,2)3/h8-9,11H,5-7H2,1-4H3,(H,17,18)/p-1/b10-8+/t9-,11-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.33 g/mol  logS: -3.25411  SlogP: 1.7141  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.190399  Sterimol/B1: 3.15732  Sterimol/B2: 3.55457  Sterimol/B3: 4.64103
  Sterimol/B4: 5.3158  Sterimol/L: 12.6653 
 
 Surface and Volume Properties
  Accessible surface: 466.375  Positive charged surface: 292.481  Negative charged surface: 173.894  Volume: 257.5
  Hydrophobic surface: 298.218  Hydrophilic surface: 168.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02185569
MDPI-ZINC04266237