MMsINC Database Search


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MMsINC code: MMs01317838

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

o1nc(c2c1nc(cc2C(OCC)=O)-c1ccc(OC)cc1)C

InChI:

InChI=1/C17H16N2O4/c1-4-22-17(20)13-9-14(11-5-7-12(21-3)8-6-11)18-16-15(13)10(2)19-23-16/h5-9H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2464 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -4.85216	SlogP: 3.38352	Reactive groups: 0

Topological Properties
Globularity: 0.0172079	Sterimol/B1: 2.21724	Sterimol/B2: 2.55774	Sterimol/B3: 3.28482
Sterimol/B4: 9.84501	Sterimol/L: 15.9062

Surface and Volume Properties
Accessible surface: 566.475	Positive charged surface: 355.898	Negative charged surface: 199.053	Volume: 289.125
Hydrophobic surface: 449.698	Hydrophilic surface: 116.777

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.