MMsINC Database Search


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MMsINC code: MMs00296797

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

O=C1N(C(C(C)C)C(O)=O)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C17H15NO4/c1-9(2)14(17(21)22)18-15(19)11-7-3-5-10-6-4-8-12(13(10)11)16(18)20/h3-9,14H,1-2H3,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0891 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -4.5392	SlogP: 2.545	Reactive groups: 0

Topological Properties
Globularity: 0.130488	Sterimol/B1: 2.38819	Sterimol/B2: 4.11605	Sterimol/B3: 5.68687
Sterimol/B4: 6.05072	Sterimol/L: 13.2004

Surface and Volume Properties
Accessible surface: 488.323	Positive charged surface: 270.506	Negative charged surface: 205.876	Volume: 273.375
Hydrophobic surface: 337.1	Hydrophilic surface: 151.223

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00296798
ASINEX-ZINC04017443