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ASINEX-ZINC00263283

 MMsINC code: MMs00102347
Type: Ionized
Formula: C15H24NO3+
SMILES:   O(C)c1c(OC)c(OC)ccc1C[NH2+]C1CCCC1
InChI:   InChI=1/C15H23NO3/c1-17-13-9-8-11(14(18-2)15(13)19-3)10-16-12-6-4-5-7-12/h8-9,12,16H,4-7,10H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.361 g/mol  logS: -2.20805  SlogP: 1.9848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886921  Sterimol/B1: 3.56856  Sterimol/B2: 3.77688  Sterimol/B3: 3.86587
  Sterimol/B4: 5.95889  Sterimol/L: 15.5405 
 
 Surface and Volume Properties
  Accessible surface: 529.447  Positive charged surface: 455.356  Negative charged surface: 74.091  Volume: 279.25
  Hydrophobic surface: 498.936  Hydrophilic surface: 30.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00102346
ASINEX-ZINC00263283