MMsINC Database Search


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MMsINC code: MMs00838623

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O(C)c1ccc(N(C(=O)Cc2c3c([nH]c2C(O)=O)cccc3)C)cc1

InChI:

InChI=1/C19H18N2O4/c1-21(12-7-9-13(25-2)10-8-12)17(22)11-15-14-5-3-4-6-16(14)20-18(15)19(23)24/h3-10,20H,11H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8062 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.77295	SlogP: 3.08017	Reactive groups: 0

Topological Properties
Globularity: 0.140261	Sterimol/B1: 2.0626	Sterimol/B2: 4.07792	Sterimol/B3: 6.54769
Sterimol/B4: 6.5733	Sterimol/L: 15.9353

Surface and Volume Properties
Accessible surface: 586.2	Positive charged surface: 383.598	Negative charged surface: 199.444	Volume: 315.5
Hydrophobic surface: 449.151	Hydrophilic surface: 137.049

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00838624
CHEMDIV-ZINC00201579