MMsINC Database Search


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MMsINC code: MMs01591504

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O=C1Nc2c(N(C1)C(=O)COC(=O)Cc1ccccc1)cccc2

InChI:

InChI=1/C18H16N2O4/c21-16-11-20(15-9-5-4-8-14(15)19-16)17(22)12-24-18(23)10-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.024 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -4.06945	SlogP: 1.75757	Reactive groups: 1

Topological Properties
Globularity: 0.0369126	Sterimol/B1: 3.44125	Sterimol/B2: 3.87022	Sterimol/B3: 4.82776
Sterimol/B4: 5.30446	Sterimol/L: 18.3807

Surface and Volume Properties
Accessible surface: 577.748	Positive charged surface: 339.841	Negative charged surface: 237.906	Volume: 300.625
Hydrophobic surface: 434.723	Hydrophilic surface: 143.025

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.