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NCID-ZINC04783331

 MMsINC code: MMs02405805
Type: Neutral
Formula: C17H28O2
SMILES:   OC(=O)C(CCC=1C(CCC=1C)/C(=C\C(C)C)/C)C
InChI:   InChI=1/C17H28O2/c1-11(2)10-14(5)16-8-6-12(3)15(16)9-7-13(4)17(18)19/h10-11,13,16H,6-9H2,1-5H3,(H,18,19)/b14-10+/t13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.409 g/mol  logS: -4.65675  SlogP: 4.8161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216699  Sterimol/B1: 3.00448  Sterimol/B2: 3.05372  Sterimol/B3: 4.40249
  Sterimol/B4: 8.72129  Sterimol/L: 11.8024 
 
 Surface and Volume Properties
  Accessible surface: 518.386  Positive charged surface: 360.571  Negative charged surface: 157.815  Volume: 295.625
  Hydrophobic surface: 372.272  Hydrophilic surface: 146.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02405806
NCID-ZINC04783331