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MDPI-ZINC04266276

 MMsINC code: MMs02185605
Type: Neutral
Formula: C17H26O3
SMILES:   O=C1/C(/C2CCC1(C)C2(C)C)=C/C(CC(C)C)C(O)=O
InChI:   InChI=1/C17H26O3/c1-10(2)8-11(15(19)20)9-12-13-6-7-17(5,14(12)18)16(13,3)4/h9-11,13H,6-8H2,1-5H3,(H,19,20)/b12-9+/t11-,13-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.392 g/mol  logS: -4.0241  SlogP: 3.6849  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.163721  Sterimol/B1: 2.60732  Sterimol/B2: 2.98546  Sterimol/B3: 5.62781
  Sterimol/B4: 6.45445  Sterimol/L: 13.7902 
 
 Surface and Volume Properties
  Accessible surface: 508.551  Positive charged surface: 336.951  Negative charged surface: 171.6  Volume: 289.25
  Hydrophobic surface: 313.135  Hydrophilic surface: 195.416
 
 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


MMs02185606
MDPI-ZINC04266276