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NCID-ZINC01539530

 MMsINC code: MMs02218941
Type: Neutral
Formula: C9H11NO
SMILES:   OCC\N=C\c1ccccc1
InChI:   InChI=1/C9H11NO/c11-7-6-10-8-9-4-2-1-3-5-9/h1-5,8,11H,6-7H2/b10-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.10277e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.193 g/mol  logS: -1.28322  SlogP: 1.0978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439691  Sterimol/B1: 1.8679  Sterimol/B2: 3.0045  Sterimol/B3: 3.01569
  Sterimol/B4: 5.89891  Sterimol/L: 12.1523 
 
 Surface and Volume Properties
  Accessible surface: 374.013  Positive charged surface: 257.463  Negative charged surface: 116.55  Volume: 162
  Hydrophobic surface: 303.909  Hydrophilic surface: 70.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.