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PUBCHEM-ZINC06170423

 MMsINC code: MMs03578726
Type: Neutral
Formula: C9H12NO-
SMILES:   O(C)c1ccc(cc1)CC[NH-]
InChI:   InChI=1/C9H12NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5,10H,6-7H2,1H3/q-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.201 g/mol  logS: -1.18604  SlogP: 1.52057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626843  Sterimol/B1: 2.41479  Sterimol/B2: 2.97157  Sterimol/B3: 3.18864
  Sterimol/B4: 4.53284  Sterimol/L: 13.0705 
 
 Surface and Volume Properties
  Accessible surface: 367.047  Positive charged surface: 248.958  Negative charged surface: 118.089  Volume: 161.25
  Hydrophobic surface: 296.489  Hydrophilic surface: 70.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 1  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03578727
PUBCHEM-ZINC06170423