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ACROSORGANICS-ZINC00404425

 MMsINC code: MMs00007744
Type: Neutral
Formula: C8H11NO
SMILES:   OC(C)c1cc(N)ccc1
InChI:   InChI=1/C8H11NO/c1-6(10)7-3-2-4-8(9)5-7/h2-6,10H,9H2,1H3/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.182 g/mol  logS: -1.20399  SlogP: 1.4176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100115  Sterimol/B1: 2.14345  Sterimol/B2: 3.10456  Sterimol/B3: 3.99985
  Sterimol/B4: 4.8693  Sterimol/L: 10.2446 
 
 Surface and Volume Properties
  Accessible surface: 335.857  Positive charged surface: 223.385  Negative charged surface: 112.472  Volume: 147.125
  Hydrophobic surface: 206.777  Hydrophilic surface: 129.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.