MMsINC Database Search


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MMsINC code: MMs00769051

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)=63.7498 kcal/mol

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

Topological Properties
Globularity: 0.0170307	Sterimol/B1: 2.40459	Sterimol/B2: 2.44274	Sterimol/B3: 3.11117
Sterimol/B4: 6.30748	Sterimol/L: 13.9633

Surface and Volume Properties
Accessible surface: 448.148	Positive charged surface: 289.218	Negative charged surface: 158.93	Volume: 214.625
Hydrophobic surface: 322.459	Hydrophilic surface: 125.689

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.