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NCID-ZINC05852547

 MMsINC code: MMs02508163
Type: Neutral
Formula: C21H28O3
SMILES:   o1c2c(CCCC2(\C=C\C=C(/CCCC(CC(O)=O)=C)\C)C)cc1
InChI:   InChI=1/C21H28O3/c1-16(7-4-8-17(2)15-19(22)23)9-5-12-21(3)13-6-10-18-11-14-24-20(18)21/h5,9,11-12,14H,2,4,6-8,10,13,15H2,1,3H3,(H,22,23)/b12-5+,16-9+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.452 g/mol  logS: -6.03405  SlogP: 5.57727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785037  Sterimol/B1: 2.29211  Sterimol/B2: 3.44595  Sterimol/B3: 5.53243
  Sterimol/B4: 7.93632  Sterimol/L: 17.877 
 
 Surface and Volume Properties
  Accessible surface: 642.102  Positive charged surface: 420.53  Negative charged surface: 221.571  Volume: 350.125
  Hydrophobic surface: 491.569  Hydrophilic surface: 150.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02508164
NCID-ZINC05852547