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MDPI-ZINC03848545

 MMsINC code: MMs02181853
Type: Ionized
Formula: C13H19O2-
SMILES:   O=C([O-])C1(CCCCC1)C=1CCCCC=1
InChI:   InChI=1/C13H20O2/c14-12(15)13(9-5-2-6-10-13)11-7-3-1-4-8-11/h7H,1-6,8-10H2,(H,14,15)/p-1

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Potential Energy
Epot(MMFF94)=32.9092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.293 g/mol  logS: -3.66134  SlogP: 2.1872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156804  Sterimol/B1: 2.48614  Sterimol/B2: 3.51849  Sterimol/B3: 3.75836
  Sterimol/B4: 5.29618  Sterimol/L: 12.2905 
 
 Surface and Volume Properties
  Accessible surface: 411.688  Positive charged surface: 298.012  Negative charged surface: 113.676  Volume: 218.375
  Hydrophobic surface: 342.617  Hydrophilic surface: 69.071
 
 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:


MMs02181852
MDPI-ZINC03848545