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PUBCHEM-ZINC05650149

 MMsINC code: MMs03336343
Type: Neutral
Formula: C20H37NO3
SMILES:   OC1(CCCCC1C(OC(CN(CC)CC)C)=O)C1CCCCC1
InChI:   InChI=1/C20H37NO3/c1-4-21(5-2)15-16(3)24-19(22)18-13-9-10-14-20(18,23)17-11-7-6-8-12-17/h16-18,23H,4-15H2,1-3H3/t16-,18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.52 g/mol  logS: -3.87591  SlogP: 3.7615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112584  Sterimol/B1: 2.54475  Sterimol/B2: 4.29231  Sterimol/B3: 5.2285
  Sterimol/B4: 6.3204  Sterimol/L: 15.3256 
 
 Surface and Volume Properties
  Accessible surface: 593.079  Positive charged surface: 452.956  Negative charged surface: 140.123  Volume: 365.75
  Hydrophobic surface: 499.319  Hydrophilic surface: 93.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03336344
PUBCHEM-ZINC05650149