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ASINEX-ZINC04867021

 MMsINC code: MMs00390192
Type: Ionized
Formula: C17H28NO3+
SMILES:   O1CC[NH+](CC1)CC(O)(CCC)c1ccc(OCC)cc1
InChI:   InChI=1/C17H27NO3/c1-3-9-17(19,14-18-10-12-20-13-11-18)15-5-7-16(8-6-15)21-4-2/h5-8,19H,3-4,9-14H2,1-2H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.415 g/mol  logS: -2.74267  SlogP: 1.2996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956035  Sterimol/B1: 2.43405  Sterimol/B2: 2.52748  Sterimol/B3: 4.9987
  Sterimol/B4: 8.50232  Sterimol/L: 16.6635 
 
 Surface and Volume Properties
  Accessible surface: 578.685  Positive charged surface: 456.795  Negative charged surface: 121.889  Volume: 315.625
  Hydrophobic surface: 477.08  Hydrophilic surface: 101.605
 
 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:


MMs00390191
ASINEX-ZINC04867021