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AURORAFEINCHEMIE-ZINC00057209

 MMsINC code: MMs00445655
Type: Ionized
Formula: C15H26NO3+
SMILES:   O(C)c1ccc(OC)cc1C(O)C([NH2+]C(C)(C)C)C
InChI:   InChI=1/C15H25NO3/c1-10(16-15(2,3)4)14(17)12-9-11(18-5)7-8-13(12)19-6/h7-10,14,16-17H,1-6H3/p+1/t10-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.377 g/mol  logS: -2.30805  SlogP: 1.5831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173037  Sterimol/B1: 3.72977  Sterimol/B2: 3.82475  Sterimol/B3: 4.45178
  Sterimol/B4: 7.81018  Sterimol/L: 12.8278 
 
 Surface and Volume Properties
  Accessible surface: 516.269  Positive charged surface: 406.581  Negative charged surface: 109.689  Volume: 289
  Hydrophobic surface: 406.867  Hydrophilic surface: 109.402
 
 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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MMs00445654
AURORAFEINCHEMIE-ZINC00057209