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MDPI-ZINC00007488

 MMsINC code: MMs02175506
Type: Ionized
Formula: C11H17O3-
SMILES:   O=C(CCC(=O)[O-])C1CCC(CC1)C
InChI:   InChI=1/C11H18O3/c1-8-2-4-9(5-3-8)10(12)6-7-11(13)14/h8-9H,2-7H2,1H3,(H,13,14)/p-1/t8-,9-

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Potential Energy
Epot(MMFF94)=12.2899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.254 g/mol  logS: -2.31176  SlogP: 0.9119  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0718383  Sterimol/B1: 2.87113  Sterimol/B2: 3.17954  Sterimol/B3: 3.35901
  Sterimol/B4: 4.23349  Sterimol/L: 14.5048 
 
 Surface and Volume Properties
  Accessible surface: 416.092  Positive charged surface: 279.29  Negative charged surface: 136.802  Volume: 200.625
  Hydrophobic surface: 271.59  Hydrophilic surface: 144.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02175505
MDPI-ZINC00007488