MMsINC Database Search


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MMsINC code: MMs01706891

Type: Neutral
Formula: C₂₁H₁₆N₂O₄

SMILES:

o1nc(cc1C(OCC(=O)c1c2c([nH]c1-c1ccccc1)cccc2)=O)C

InChI:

InChI=1/C21H16N2O4/c1-13-11-18(27-23-13)21(25)26-12-17(24)19-15-9-5-6-10-16(15)22-20(19)14-7-3-2-4-8-14/h2-11,22H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3516 kcal/mol

Physical Properties
Molecular Weight: 360.369 g/mol	logS: -5.6636	SlogP: 4.17102	Reactive groups: 0

Topological Properties
Globularity: 0.0198095	Sterimol/B1: 2.8035	Sterimol/B2: 3.15625	Sterimol/B3: 6.44412
Sterimol/B4: 7.36249	Sterimol/L: 16.7253

Surface and Volume Properties
Accessible surface: 624.367	Positive charged surface: 329.231	Negative charged surface: 289.598	Volume: 334.375
Hydrophobic surface: 510.494	Hydrophilic surface: 113.873

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.