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MDPI-ZINC03843412

 MMsINC code: MMs02176844
Type: Ionized
Formula: C14H19O2-
SMILES:   O=C([O-])C(CCc1cc(ccc1C)C)(C)C
InChI:   InChI=1/C14H20O2/c1-10-5-6-11(2)12(9-10)7-8-14(3,4)13(15)16/h5-6,9H,7-8H2,1-4H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.304 g/mol  logS: -3.42472  SlogP: 2.01211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103402  Sterimol/B1: 2.35784  Sterimol/B2: 3.32655  Sterimol/B3: 4.10669
  Sterimol/B4: 7.1491  Sterimol/L: 12.3547 
 
 Surface and Volume Properties
  Accessible surface: 457.005  Positive charged surface: 268.334  Negative charged surface: 188.671  Volume: 239.125
  Hydrophobic surface: 353.336  Hydrophilic surface: 103.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02176843
MDPI-ZINC03843412