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PUBCHEM-ZINC05751107

 MMsINC code: MMs03370615
Type: Ionized
Formula: C9H12NO2+
SMILES:   Oc1ccc(cc1)C(=O)C([NH3+])C
InChI:   InChI=1/C9H11NO2/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6,11H,10H2,1H3/p+1/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.2 g/mol  logS: -1.32202  SlogP: 0.2053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770194  Sterimol/B1: 2.30293  Sterimol/B2: 2.57774  Sterimol/B3: 3.91726
  Sterimol/B4: 4.9752  Sterimol/L: 11.8017 
 
 Surface and Volume Properties
  Accessible surface: 360.755  Positive charged surface: 237.825  Negative charged surface: 122.93  Volume: 166.25
  Hydrophobic surface: 203.3  Hydrophilic surface: 157.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03370614
PUBCHEM-ZINC05751107