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PUBCHEM-ZINC00226286

 MMsINC code: MMs02642397
Type: Neutral
Formula: C16H15NO3
SMILES:   Oc1cc(ccc1\N=C\c1ccc(cc1)C(OC)=O)C
InChI:   InChI=1/C16H15NO3/c1-11-3-8-14(15(18)9-11)17-10-12-4-6-13(7-5-12)16(19)20-2/h3-10,18H,1-2H3/b17-10+

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Potential Energy
Epot(MMFF94)=74.2939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.3 g/mol  logS: -3.80332  SlogP: 3.23782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243876  Sterimol/B1: 2.5518  Sterimol/B2: 3.42318  Sterimol/B3: 3.83824
  Sterimol/B4: 4.29214  Sterimol/L: 18.0409 
 
 Surface and Volume Properties
  Accessible surface: 537.555  Positive charged surface: 352.445  Negative charged surface: 185.109  Volume: 266.75
  Hydrophobic surface: 434.188  Hydrophilic surface: 103.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02642398
PUBCHEM-ZINC00226286