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MICROSOURCE-ZINC03978629

 MMsINC code: MMs02189293
Type: Neutral
Formula: C18H32O2
SMILES:   OC(=O)CCCCCCCCCCCCC1CCC=C1
InChI:   InChI=1/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.8154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.452 g/mol  logS: -6.25745  SlogP: 5.7184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159944  Sterimol/B1: 2.57729  Sterimol/B2: 3.23803  Sterimol/B3: 3.41159
  Sterimol/B4: 3.48114  Sterimol/L: 23.9269 
 
 Surface and Volume Properties
  Accessible surface: 653.393  Positive charged surface: 501.177  Negative charged surface: 152.216  Volume: 321
  Hydrophobic surface: 519.265  Hydrophilic surface: 134.128
 
 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: 0
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Ions/Tautomers related molecules


MMs02189294
MICROSOURCE-ZINC03978629