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MDPI-ZINC03844230

 MMsINC code: MMs02177479
Type: Ionized
Formula: C14H17O2-
SMILES:   O=C([O-])c1cc2c(cc1)C(CC2(C)C)(C)C
InChI:   InChI=1/C14H18O2/c1-13(2)8-14(3,4)11-7-9(12(15)16)5-6-10(11)13/h5-7H,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)=60.5343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.288 g/mol  logS: -5.03663  SlogP: 2.009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245473  Sterimol/B1: 2.28734  Sterimol/B2: 3.24644  Sterimol/B3: 4.92795
  Sterimol/B4: 5.93956  Sterimol/L: 11.4767 
 
 Surface and Volume Properties
  Accessible surface: 428.175  Positive charged surface: 252.122  Negative charged surface: 176.053  Volume: 228.625
  Hydrophobic surface: 276.923  Hydrophilic surface: 151.252
 
 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:


MMs02177478
MDPI-ZINC03844230