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ENAMINE-ZINC06626780

 MMsINC code: MMs01687623
Type: Neutral
Formula: C18H32NO3+
SMILES:   O(CC(O)C[NH2+]C(CC)CO)c1ccc(cc1C)C(C)(C)C
InChI:   InChI=1/C18H31NO3/c1-6-15(11-20)19-10-16(21)12-22-17-8-7-14(9-13(17)2)18(3,4)5/h7-9,15-16,19-21H,6,10-12H2,1-5H3/p+1/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.458 g/mol  logS: -3.48176  SlogP: 1.36652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547134  Sterimol/B1: 2.18627  Sterimol/B2: 4.32616  Sterimol/B3: 4.7289
  Sterimol/B4: 6.27357  Sterimol/L: 18.5368 
 
 Surface and Volume Properties
  Accessible surface: 628.877  Positive charged surface: 479.917  Negative charged surface: 148.96  Volume: 342.25
  Hydrophobic surface: 483.028  Hydrophilic surface: 145.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01687624
ENAMINE-ZINC06626780