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ENAMINE-ZINC02647022

 MMsINC code: MMs01272855
Type: Ionized
Formula: C18H32NO2+
SMILES:   O(CC(O)C[NH2+]CC(CCCC)CC)c1ccc(cc1)C
InChI:   InChI=1/C18H31NO2/c1-4-6-7-16(5-2)12-19-13-17(20)14-21-18-10-8-15(3)9-11-18/h8-11,16-17,19-20H,4-7,12-14H2,1-3H3/p+1/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.459 g/mol  logS: -4.24082  SlogP: 2.51452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400656  Sterimol/B1: 2.35362  Sterimol/B2: 3.25057  Sterimol/B3: 4.17324
  Sterimol/B4: 7.58168  Sterimol/L: 21.0984 
 
 Surface and Volume Properties
  Accessible surface: 647.181  Positive charged surface: 490.825  Negative charged surface: 156.356  Volume: 336.875
  Hydrophobic surface: 554.672  Hydrophilic surface: 92.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01272854
ENAMINE-ZINC02647022