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APOLLO-ZINC03887793

 MMsINC code: MMs00056577
Type: Ionized
Formula: C9H12NO2+
SMILES:   O1CCOc2c1cc(cc2)C[NH3+]
InChI:   InChI=1/C9H11NO2/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5H,3-4,6,10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.2 g/mol  logS: -1.27501  SlogP: 0.4661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064697  Sterimol/B1: 2.7271  Sterimol/B2: 2.84099  Sterimol/B3: 2.97881
  Sterimol/B4: 4.8583  Sterimol/L: 11.7648 
 
 Surface and Volume Properties
  Accessible surface: 361.871  Positive charged surface: 291.461  Negative charged surface: 70.4094  Volume: 164.25
  Hydrophobic surface: 259.048  Hydrophilic surface: 102.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00056576
APOLLO-ZINC03887793