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PUBCHEM-ZINC04831038

 MMsINC code: MMs03176914
Type: Neutral
Formula: C12H18O4
SMILES:   OC(=O)C1CCC(\C=C\C(O)=O)(C)C1(C)C
InChI:   InChI=1/C12H18O4/c1-11(2)8(10(15)16)4-6-12(11,3)7-5-9(13)14/h5,7-8H,4,6H2,1-3H3,(H,13,14)(H,15,16)/b7-5+/t8-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.272 g/mol  logS: -2.52771  SlogP: 2.1543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29747  Sterimol/B1: 2.59404  Sterimol/B2: 2.87488  Sterimol/B3: 5.01914
  Sterimol/B4: 5.49305  Sterimol/L: 12.5745 
 
 Surface and Volume Properties
  Accessible surface: 413.596  Positive charged surface: 259.541  Negative charged surface: 154.055  Volume: 217.75
  Hydrophobic surface: 192.493  Hydrophilic surface: 221.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03176915
PUBCHEM-ZINC04831038