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MDPI-ZINC03845995

 MMsINC code: MMs02179415
Type: Ionized
Formula: C10H17O2-
SMILES:   O=C([O-])C1CCC(C)(C)C1(C)C
InChI:   InChI=1/C10H18O2/c1-9(2)6-5-7(8(11)12)10(9,3)4/h7H,5-6H2,1-4H3,(H,11,12)/p-1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=48.9442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.244 g/mol  logS: -3.24701  SlogP: 1.1987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.60855  Sterimol/B1: 3.48207  Sterimol/B2: 3.54877  Sterimol/B3: 3.87701
  Sterimol/B4: 4.35121  Sterimol/L: 9.96623 
 
 Surface and Volume Properties
  Accessible surface: 346.574  Positive charged surface: 224.888  Negative charged surface: 121.687  Volume: 181.25
  Hydrophobic surface: 223.702  Hydrophilic surface: 122.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02179414
MDPI-ZINC03845995