MMsINC Database Search


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MMsINC code: MMs03327141

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

O(C)c1cc(ccc1)/C(=N/NC(OC)=O)/C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2312 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -2.20361	SlogP: 1.7752	Reactive groups: 0

Topological Properties
Globularity: 0.0446451	Sterimol/B1: 1.969	Sterimol/B2: 2.71708	Sterimol/B3: 3.18165
Sterimol/B4: 6.93457	Sterimol/L: 15.3395

Surface and Volume Properties
Accessible surface: 457.625	Positive charged surface: 324.848	Negative charged surface: 132.777	Volume: 215.375
Hydrophobic surface: 370.4	Hydrophilic surface: 87.225

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: no related molecules available.