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PUBCHEM-ZINC05112432

 MMsINC code: MMs03200884
Type: Neutral
Formula: C10H11NO
SMILES:   Oc1ccc(cc1)C(C#C)CN
InChI:   InChI=1/C10H11NO/c1-2-8(7-11)9-3-5-10(12)6-4-9/h1,3-6,8,12H,7,11H2/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.204 g/mol  logS: -1.54253  SlogP: 1.06771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176182  Sterimol/B1: 2.077  Sterimol/B2: 2.40844  Sterimol/B3: 4.54299
  Sterimol/B4: 5.37495  Sterimol/L: 11.5256 
 
 Surface and Volume Properties
  Accessible surface: 380.436  Positive charged surface: 227.469  Negative charged surface: 152.967  Volume: 171.5
  Hydrophobic surface: 258.195  Hydrophilic surface: 122.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03200885
PUBCHEM-ZINC05112432