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NCID-ZINC05538607

 MMsINC code: MMs02470958
Type: Neutral
Formula: C20H38O3
SMILES:   O=C1C(CCCCCCCCCC1(CCCO)C)(CCCO)C
InChI:   InChI=1/C20H38O3/c1-19(14-10-16-21)12-8-6-4-3-5-7-9-13-20(2,18(19)23)15-11-17-22/h21-22H,3-17H2,1-2H3/t19-,20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.521 g/mol  logS: -4.39931  SlogP: 4.6376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210781  Sterimol/B1: 2.346  Sterimol/B2: 5.55496  Sterimol/B3: 5.6094
  Sterimol/B4: 7.99973  Sterimol/L: 14.7399 
 
 Surface and Volume Properties
  Accessible surface: 579.371  Positive charged surface: 452.492  Negative charged surface: 126.879  Volume: 359.375
  Hydrophobic surface: 440.914  Hydrophilic surface: 138.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.