MMsINC Database Search


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MMsINC code: MMs00686401

Type: Neutral
Formula: C₂₀H₁₆N₂O₆

SMILES:

O(CC(O)=O)c1cc(ccc1)\C=C\1/C(=O)N(c2ccc(cc2)C)C(=O)NC/1=O

InChI:

InChI=1/C20H16N2O6/c1-12-5-7-14(8-6-12)22-19(26)16(18(25)21-20(22)27)10-13-3-2-4-15(9-13)28-11-17(23)24/h2-10H,11H2,1H3,(H,23,24)(H,21,25,27)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5643 kcal/mol

Physical Properties
Molecular Weight: 380.356 g/mol	logS: -5.04911	SlogP: 2.12482	Reactive groups: 0

Topological Properties
Globularity: 0.0450403	Sterimol/B1: 3.1495	Sterimol/B2: 4.29423	Sterimol/B3: 4.51321
Sterimol/B4: 5.67413	Sterimol/L: 19.6935

Surface and Volume Properties
Accessible surface: 628.396	Positive charged surface: 358.575	Negative charged surface: 269.821	Volume: 335.75
Hydrophobic surface: 397.53	Hydrophilic surface: 230.866

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00686402
CHEMBRIDGE-ZINC01200214