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MDPI-ZINC03845919

 MMsINC code: MMs02179318
Type: Ionized
Formula: C11H17O3-
SMILES:   O=C(C)C1(CCC(C(=O)[O-])C1(C)C)C
InChI:   InChI=1/C11H18O3/c1-7(12)11(4)6-5-8(9(13)14)10(11,2)3/h8H,5-6H2,1-4H3,(H,13,14)/p-1/t8-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.254 g/mol  logS: -1.68486  SlogP: 0.7678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.389341  Sterimol/B1: 3.32335  Sterimol/B2: 3.55948  Sterimol/B3: 3.87225
  Sterimol/B4: 4.73583  Sterimol/L: 11.2659 
 
 Surface and Volume Properties
  Accessible surface: 373.075  Positive charged surface: 218.402  Negative charged surface: 154.673  Volume: 203
  Hydrophobic surface: 228.722  Hydrophilic surface: 144.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02179317
MDPI-ZINC03845919