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MDPI-ZINC03846063

 MMsINC code: MMs02179518
Type: Ionized
Formula: C10H17O2-
SMILES:   O=C([O-])C1C(CCC1C)C(C)C
InChI:   InChI=1/C10H18O2/c1-6(2)8-5-4-7(3)9(8)10(11)12/h6-9H,4-5H2,1-3H3,(H,11,12)/p-1/t7-,8+,9-/m1/s1

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Potential Energy
Epot(MMFF94)=28.4339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.244 g/mol  logS: -3.24701  SlogP: 1.0546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155183  Sterimol/B1: 2.72775  Sterimol/B2: 4.15796  Sterimol/B3: 4.17377
  Sterimol/B4: 4.48311  Sterimol/L: 10.8071 
 
 Surface and Volume Properties
  Accessible surface: 371.343  Positive charged surface: 250.921  Negative charged surface: 120.423  Volume: 184
  Hydrophobic surface: 254.14  Hydrophilic surface: 117.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02179517
MDPI-ZINC03846063