MMsINC Database Search


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MMsINC code: MMs01958777

Type: Neutral
Formula: C₂₁H₁₄N₂O₄

SMILES:

O(CC(OC)=O)c1cc2c3c4n(c2cc1)C(=O)c1c(-c4ncc3)cccc1

InChI:

InChI=1/C21H14N2O4/c1-26-18(24)11-27-12-6-7-17-16(10-12)14-8-9-22-19-13-4-2-3-5-15(13)21(25)23(17)20(14)19/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4611 kcal/mol

Physical Properties
Molecular Weight: 358.353 g/mol	logS: -5.52077	SlogP: 3.4102	Reactive groups: 1

Topological Properties
Globularity: 0.00335215	Sterimol/B1: 2.37768	Sterimol/B2: 2.38216	Sterimol/B3: 4.42981
Sterimol/B4: 6.26749	Sterimol/L: 19.962

Surface and Volume Properties
Accessible surface: 586.048	Positive charged surface: 352.516	Negative charged surface: 216.796	Volume: 320.375
Hydrophobic surface: 483.215	Hydrophilic surface: 102.833

Pharmacophoric Properties
Hydrogen bond donors: 0	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.