MMsINC Database Search


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MMsINC code: MMs00694698

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

OC(=O)C(NC(=O)/C(/NC(=O)C)=C\c1ccccc1)C

InChI:

InChI=1/C14H16N2O4/c1-9(14(19)20)15-13(18)12(16-10(2)17)8-11-6-4-3-5-7-11/h3-9H,1-2H3,(H,15,18)(H,16,17)(H,19,20)/b12-8-/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2374 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -2.60536	SlogP: 0.7529	Reactive groups: 0

Topological Properties
Globularity: 0.0551279	Sterimol/B1: 2.05488	Sterimol/B2: 3.55921	Sterimol/B3: 4.60669
Sterimol/B4: 5.90631	Sterimol/L: 15.3939

Surface and Volume Properties
Accessible surface: 501.218	Positive charged surface: 280.958	Negative charged surface: 220.261	Volume: 256.25
Hydrophobic surface: 327.77	Hydrophilic surface: 173.448

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00694699
CHEMBRIDGE-ZINC01581873