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IFLAB-ZINC04279116

 MMsINC code: MMs02035274
Type: Ionized
Formula: C18H32NO3+
SMILES:   O(CCOCC(O)C[NH2+]C(C)C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C18H31NO3/c1-14(2)19-12-16(20)13-21-10-11-22-17-8-6-15(7-9-17)18(3,4)5/h6-9,14,16,19-20H,10-13H2,1-5H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.458 g/mol  logS: -3.79191  SlogP: 1.7122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410851  Sterimol/B1: 2.42936  Sterimol/B2: 2.46219  Sterimol/B3: 4.81831
  Sterimol/B4: 7.01034  Sterimol/L: 20.1793 
 
 Surface and Volume Properties
  Accessible surface: 659.539  Positive charged surface: 505.59  Negative charged surface: 153.949  Volume: 342.75
  Hydrophobic surface: 518.996  Hydrophilic surface: 140.543
 
 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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Parent related molecule:


MMs02035273
IFLAB-ZINC04279116