MMsINC Database Search


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MMsINC code: MMs03311335

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

Oc1ccccc1/C(=N\NC(OCC)=O)/C

InChI:

InChI=1/C11H14N2O3/c1-3-16-11(15)13-12-8(2)9-6-4-5-7-10(9)14/h4-7,14H,3H2,1-2H3,(H,13,15)/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2014 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -2.11849	SlogP: 1.8623	Reactive groups: 0

Topological Properties
Globularity: 0.0954188	Sterimol/B1: 3.51407	Sterimol/B2: 3.70382	Sterimol/B3: 4.2242
Sterimol/B4: 4.43265	Sterimol/L: 14.2345

Surface and Volume Properties
Accessible surface: 467.238	Positive charged surface: 301.727	Negative charged surface: 165.511	Volume: 215.875
Hydrophobic surface: 331.675	Hydrophilic surface: 135.563

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.