MMsINC Database Search


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MMsINC code: MMs00302286

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

o1c2cc(NC(=O)CCC(O)=O)ccc2c2c1cccc2

InChI:

InChI=1/C16H13NO4/c18-15(7-8-16(19)20)17-10-5-6-12-11-3-1-2-4-13(11)21-14(12)9-10/h1-6,9H,7-8H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0392 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -4.63866	SlogP: 3.3893	Reactive groups: 0

Topological Properties
Globularity: 0.012483	Sterimol/B1: 2.46439	Sterimol/B2: 3.06788	Sterimol/B3: 4.48899
Sterimol/B4: 4.58072	Sterimol/L: 17.9475

Surface and Volume Properties
Accessible surface: 522.48	Positive charged surface: 299.023	Negative charged surface: 212.099	Volume: 260.25
Hydrophobic surface: 365.965	Hydrophilic surface: 156.515

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00302287
ASINEX-ZINC04084510