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MDPI-ZINC04266237

 MMsINC code: MMs02185569
Type: Neutral
Formula: C15H22O3
SMILES:   O=C1/C(/C2CCC1(C)C2(C)C)=C/C(CC)C(O)=O
InChI:   InChI=1/C15H22O3/c1-5-9(13(17)18)8-10-11-6-7-15(4,12(10)16)14(11,2)3/h8-9,11H,5-7H2,1-4H3,(H,17,18)/b10-8+/t9-,11-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.338 g/mol  logS: -2.99366  SlogP: 3.0488  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.183686  Sterimol/B1: 2.89383  Sterimol/B2: 3.46842  Sterimol/B3: 4.78204
  Sterimol/B4: 5.4706  Sterimol/L: 12.4313 
 
 Surface and Volume Properties
  Accessible surface: 469.213  Positive charged surface: 308.356  Negative charged surface: 160.857  Volume: 258.5
  Hydrophobic surface: 287.221  Hydrophilic surface: 181.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02185570
MDPI-ZINC04266237