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MDPI-ZINC03846002

 MMsINC code: MMs02179425
Type: Ionized
Formula: C10H17O2-
SMILES:   O=C([O-])C1(CCC(C)C1(C)C)C
InChI:   InChI=1/C10H18O2/c1-7-5-6-10(4,8(11)12)9(7,2)3/h7H,5-6H2,1-4H3,(H,11,12)/p-1/t7-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=50.0472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.244 g/mol  logS: -2.93356  SlogP: 1.1987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.594591  Sterimol/B1: 3.98231  Sterimol/B2: 4.05045  Sterimol/B3: 4.20564
  Sterimol/B4: 4.29332  Sterimol/L: 9.30193 
 
 Surface and Volume Properties
  Accessible surface: 350.384  Positive charged surface: 231.472  Negative charged surface: 118.912  Volume: 182.75
  Hydrophobic surface: 234.9  Hydrophilic surface: 115.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02179424
MDPI-ZINC03846002