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AURORAFEINCHEMIE-ZINC06732233

 MMsINC code: MMs00480279
Type: Ionized
Formula: C15H25N2O3+
SMILES:   O(C)c1c(OC)cc(cc1OC)C1[NH2+]CCCCNC1
InChI:   InChI=1/C15H24N2O3/c1-18-13-8-11(9-14(19-2)15(13)20-3)12-10-16-6-4-5-7-17-12/h8-9,12,16-17H,4-7,10H2,1-3H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.376 g/mol  logS: -1.57145  SlogP: 0.7958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108379  Sterimol/B1: 2.03946  Sterimol/B2: 3.51713  Sterimol/B3: 3.93624
  Sterimol/B4: 9.38885  Sterimol/L: 14.3244 
 
 Surface and Volume Properties
  Accessible surface: 543.837  Positive charged surface: 493.659  Negative charged surface: 50.1774  Volume: 291.5
  Hydrophobic surface: 476.514  Hydrophilic surface: 67.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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MMs00480278
AURORAFEINCHEMIE-ZINC06732233