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NCID-ZINC04962854

 MMsINC code: MMs02419487
Type: Neutral
Formula: C8H9NO
SMILES:   O=Nc1ccc(cc1)CC
InChI:   InChI=1/C8H9NO/c1-2-7-3-5-8(9-10)6-4-7/h3-6H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.166 g/mol  logS: -2.83096  SlogP: 2.64687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837124  Sterimol/B1: 2.07043  Sterimol/B2: 3.40615  Sterimol/B3: 3.4386
  Sterimol/B4: 3.9627  Sterimol/L: 11.2358 
 
 Surface and Volume Properties
  Accessible surface: 320.176  Positive charged surface: 162.568  Negative charged surface: 157.608  Volume: 139.75
  Hydrophobic surface: 288.042  Hydrophilic surface: 32.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  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: no related molecules available.