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ASINEX-ZINC04867019

 MMsINC code: MMs00390188
Type: Ionized
Formula: C15H24NO3+
SMILES:   O1CC[NH+](CC1)CC(O)(C)c1ccc(OCC)cc1
InChI:   InChI=1/C15H23NO3/c1-3-19-14-6-4-13(5-7-14)15(2,17)12-16-8-10-18-11-9-16/h4-7,17H,3,8-12H2,1-2H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.361 g/mol  logS: -2.02568  SlogP: 0.5194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467343  Sterimol/B1: 3.25131  Sterimol/B2: 3.35273  Sterimol/B3: 3.88028
  Sterimol/B4: 4.96137  Sterimol/L: 16.7081 
 
 Surface and Volume Properties
  Accessible surface: 530.821  Positive charged surface: 413.176  Negative charged surface: 117.645  Volume: 279.125
  Hydrophobic surface: 432.168  Hydrophilic surface: 98.653
 
 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:


MMs00390187
ASINEX-ZINC04867019