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ACROSORGANICS-ZINC00157596

 MMsINC code: MMs00005740
Type: Ionized
Formula: C8H12NO+
SMILES:   O(C)c1ccc(cc1)C[NH3+]
InChI:   InChI=1/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.19 g/mol  logS: -1.07579  SlogP: 0.7035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597298  Sterimol/B1: 2.47814  Sterimol/B2: 2.83064  Sterimol/B3: 3.26657
  Sterimol/B4: 4.30953  Sterimol/L: 11.9665 
 
 Surface and Volume Properties
  Accessible surface: 349.302  Positive charged surface: 276.061  Negative charged surface: 73.2406  Volume: 150.125
  Hydrophobic surface: 258.098  Hydrophilic surface: 91.204
 
 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:


MMs00005739
ACROSORGANICS-ZINC00157596