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LOPAC-ZINC01851184

 MMsINC code: MMs02125565
Type: Ionized
Formula: C17H18NO2+
SMILES:   Oc1cc2C3C([NH2+]Cc4c3cccc4)CCc2cc1O
InChI:   InChI=1/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2/p+1/t14-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.336 g/mol  logS: -2.58906  SlogP: 1.88787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939935  Sterimol/B1: 2.85896  Sterimol/B2: 3.0481  Sterimol/B3: 3.55615
  Sterimol/B4: 7.38136  Sterimol/L: 12.9437 
 
 Surface and Volume Properties
  Accessible surface: 477.785  Positive charged surface: 326.448  Negative charged surface: 151.337  Volume: 264.5
  Hydrophobic surface: 351.621  Hydrophilic surface: 126.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02125564
LOPAC-ZINC01851184