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ASINEX-ZINC04942996

 MMsINC code: MMs00407481
Type: Ionized
Formula: C16H20NO2+
SMILES:   o1c(ccc1C[NH2+]C1CC1)-c1ccc(cc1)C(O)C
InChI:   InChI=1/C16H19NO2/c1-11(18)12-2-4-13(5-3-12)16-9-8-15(19-16)10-17-14-6-7-14/h2-5,8-9,11,14,17-18H,6-7,10H2,1H3/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.341 g/mol  logS: -3.89835  SlogP: 2.5876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369107  Sterimol/B1: 2.28045  Sterimol/B2: 3.18514  Sterimol/B3: 3.97803
  Sterimol/B4: 6.91125  Sterimol/L: 16.5869 
 
 Surface and Volume Properties
  Accessible surface: 542.507  Positive charged surface: 360.279  Negative charged surface: 182.228  Volume: 274.125
  Hydrophobic surface: 407.388  Hydrophilic surface: 135.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00407480
ASINEX-ZINC04942996