MMsINC Database Search


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MMsINC code: MMs00869911

Type: Tautomer
Formula: C₁₄H₁₈N₂O₄

SMILES:

OC(=O)c1ccccc1N/C(/O)=C\C(=O)NCCCC

InChI:

InChI=1/C14H18N2O4/c1-2-3-8-15-12(17)9-13(18)16-11-7-5-4-6-10(11)14(19)20/h4-7,9,16,18H,2-3,8H2,1H3,(H,15,17)(H,19,20)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8148 kcal/mol

Physical Properties
Molecular Weight: 278.308 g/mol	logS: -2.60337	SlogP: 2.1124	Reactive groups: 0

Topological Properties
Globularity: 0.0638086	Sterimol/B1: 3.0863	Sterimol/B2: 3.87497	Sterimol/B3: 4.89644
Sterimol/B4: 5.07589	Sterimol/L: 16.3047

Surface and Volume Properties
Accessible surface: 532.156	Positive charged surface: 360.501	Negative charged surface: 171.655	Volume: 263.5
Hydrophobic surface: 348.797	Hydrophilic surface: 183.359

Pharmacophoric Properties
Hydrogen bond donors: 5	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

search links for this molecule:

Parent related molecule:

MMs00869909
CHEMDIV-ZINC02027843