MMsINC Database Search


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MMsINC code: MMs00707359

Type: Neutral
Formula: C₁₄H₁₄N₂O₆

SMILES:

O1c2cc(ccc2OC1)\C=C(/NC(=O)C)\C(=O)NCC(O)=O

InChI:

InChI=1/C14H14N2O6/c1-8(17)16-10(14(20)15-6-13(18)19)4-9-2-3-11-12(5-9)22-7-21-11/h2-5H,6-7H2,1H3,(H,15,20)(H,16,17)(H,18,19)/b10-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1861 kcal/mol

Physical Properties
Molecular Weight: 306.274 g/mol	logS: -2.23325	SlogP: 0.0931	Reactive groups: 0

Topological Properties
Globularity: 0.147341	Sterimol/B1: 2.9492	Sterimol/B2: 3.29202	Sterimol/B3: 4.45435
Sterimol/B4: 7.6309	Sterimol/L: 14.215

Surface and Volume Properties
Accessible surface: 520.622	Positive charged surface: 329.338	Negative charged surface: 191.284	Volume: 265.125
Hydrophobic surface: 291.589	Hydrophilic surface: 229.033

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs00707360
CHEMBRIDGE-ZINC02328819