MMsINC Database Search


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MMsINC code: MMs01515365

Type: Neutral
Formula: C₁₄H₁₈N₂O₄

SMILES:

O(CC=C)c1ccc(cc1OC)\C=N\NC(OCC)=O

InChI:

InChI=1/C14H18N2O4/c1-4-8-20-12-7-6-11(9-13(12)18-3)10-15-16-14(17)19-5-2/h4,6-7,9-10H,1,5,8H2,2-3H3,(H,16,17)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2012 kcal/mol

Physical Properties
Molecular Weight: 278.308 g/mol	logS: -2.77127	SlogP: 2.34	Reactive groups: 0

Topological Properties
Globularity: 0.014437	Sterimol/B1: 2.53997	Sterimol/B2: 2.67617	Sterimol/B3: 2.86036
Sterimol/B4: 8.25801	Sterimol/L: 16.0974

Surface and Volume Properties
Accessible surface: 575.201	Positive charged surface: 403.144	Negative charged surface: 172.057	Volume: 273.5
Hydrophobic surface: 379.549	Hydrophilic surface: 195.652

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.