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ENAMINE-ZINC02647027

 MMsINC code: MMs01272862
Type: Neutral
Formula: C18H32NO3+
SMILES:   O(CC(O)C[NH2+]CCCOC(C)C)c1c(C)c(ccc1C)C
InChI:   InChI=1/C18H31NO3/c1-13(2)21-10-6-9-19-11-17(20)12-22-18-15(4)8-7-14(3)16(18)5/h7-8,13,17,19-20H,6,9-12H2,1-5H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.458 g/mol  logS: -2.76896  SlogP: 1.73006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295964  Sterimol/B1: 2.11072  Sterimol/B2: 2.56853  Sterimol/B3: 3.9471
  Sterimol/B4: 7.48801  Sterimol/L: 20.357 
 
 Surface and Volume Properties
  Accessible surface: 656.922  Positive charged surface: 490.923  Negative charged surface: 165.999  Volume: 340.75
  Hydrophobic surface: 552.272  Hydrophilic surface: 104.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01272863
ENAMINE-ZINC02647027