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ENAMINE-ZINC06939328

 MMsINC code: MMs01714487
Type: Neutral
Formula: C19H34NO3+
SMILES:   O(C)c1ccc(cc1)COCC(O)C[NH2+]CC(CCCC)CC
InChI:   InChI=1/C19H33NO3/c1-4-6-7-16(5-2)12-20-13-18(21)15-23-14-17-8-10-19(22-3)11-9-17/h8-11,16,18,20-21H,4-7,12-15H2,1-3H3/p+1/t16-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.485 g/mol  logS: -3.8831  SlogP: 2.6189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406501  Sterimol/B1: 2.41493  Sterimol/B2: 3.51371  Sterimol/B3: 5.23373
  Sterimol/B4: 5.53469  Sterimol/L: 22.6154 
 
 Surface and Volume Properties
  Accessible surface: 689.599  Positive charged surface: 556.045  Negative charged surface: 133.555  Volume: 361.75
  Hydrophobic surface: 587.622  Hydrophilic surface: 101.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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: 1
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Ions/Tautomers related molecules


MMs01714488
ENAMINE-ZINC06939328