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NCID-ZINC01652048

 MMsINC code: MMs02291328
Type: Neutral
Formula: C10H13NO
SMILES:   OCCC\N=C\c1ccccc1
InChI:   InChI=1/C10H13NO/c12-8-4-7-11-9-10-5-2-1-3-6-10/h1-3,5-6,9,12H,4,7-8H2/b11-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.22 g/mol  logS: -1.48499  SlogP: 1.4879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375884  Sterimol/B1: 2.66612  Sterimol/B2: 3.48833  Sterimol/B3: 3.50816
  Sterimol/B4: 4.24462  Sterimol/L: 14.2253 
 
 Surface and Volume Properties
  Accessible surface: 406.881  Positive charged surface: 281.984  Negative charged surface: 124.897  Volume: 177.5
  Hydrophobic surface: 332.763  Hydrophilic surface: 74.118
 
 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.