MMsINC Database Search


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MMsINC code: MMs01635269

Type: Neutral
Formula: C₂₀H₁₆N₂O₄

SMILES:

O(C)c1cc2N3C(=Nc4c(ccc(c4)C(OC)=O)C3=O)C=C(c2cc1)C

InChI:

InChI=1/C20H16N2O4/c1-11-8-18-21-16-9-12(20(24)26-3)4-6-15(16)19(23)22(18)17-10-13(25-2)5-7-14(11)17/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.326 kcal/mol

Physical Properties
Molecular Weight: 348.358 g/mol	logS: -5.30005	SlogP: 3.5891	Reactive groups: 0

Topological Properties
Globularity: 0.00554532	Sterimol/B1: 2.37601	Sterimol/B2: 2.3857	Sterimol/B3: 2.39633
Sterimol/B4: 9.06994	Sterimol/L: 17.9573

Surface and Volume Properties
Accessible surface: 584.052	Positive charged surface: 387.492	Negative charged surface: 196.56	Volume: 318.875
Hydrophobic surface: 489.944	Hydrophilic surface: 94.108

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.