MMsINC Database Search


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MMsINC code: MMs00401176

Type: Neutral
Formula: C₁₅H₁₁NO₄

SMILES:

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

InChI:

InChI=1/C15H11NO4/c1-8(15(19)20)16-13(17)10-6-2-4-9-5-3-7-11(12(9)10)14(16)18/h2-8H,1H3,(H,19,20)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4156 kcal/mol

Physical Properties
Molecular Weight: 269.256 g/mol	logS: -4.13566	SlogP: 1.9089	Reactive groups: 0

Topological Properties
Globularity: 0.0817981	Sterimol/B1: 2.35003	Sterimol/B2: 4.89026	Sterimol/B3: 5.02796
Sterimol/B4: 5.04871	Sterimol/L: 12.7913

Surface and Volume Properties
Accessible surface: 451.075	Positive charged surface: 237.613	Negative charged surface: 202.391	Volume: 237
Hydrophobic surface: 296.396	Hydrophilic surface: 154.679

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

MMs00401177
ASINEX-ZINC04905922