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CHEMBRIDGE-ZINC02844549

 MMsINC code: MMs00725279
Type: Ionized
Formula: C13H16NO+
SMILES:   O(CC[NH2+]C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C13H15NO/c1-14-9-10-15-13-8-4-6-11-5-2-3-7-12(11)13/h2-8,14H,9-10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.277 g/mol  logS: -3.05569  SlogP: 1.4118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361369  Sterimol/B1: 2.39682  Sterimol/B2: 3.36122  Sterimol/B3: 3.8719
  Sterimol/B4: 6.25165  Sterimol/L: 13.3486 
 
 Surface and Volume Properties
  Accessible surface: 443.427  Positive charged surface: 311.608  Negative charged surface: 120.428  Volume: 217.125
  Hydrophobic surface: 387.307  Hydrophilic surface: 56.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00725278
CHEMBRIDGE-ZINC02844549