MMsINC Database Search


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MMsINC code: MMs02827381

Type: Neutral
Formula: C₁₅H₁₄N₂O₄

SMILES:

O(Cc1ccccc1)c1ncccc1C(=O)NCC(O)=O

InChI:

InChI=1/C15H14N2O4/c18-13(19)9-17-14(20)12-7-4-8-16-15(12)21-10-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.613 kcal/mol

Physical Properties
Molecular Weight: 286.287 g/mol	logS: -2.39825	SlogP: 1.7414	Reactive groups: 0

Topological Properties
Globularity: 0.0619814	Sterimol/B1: 3.3645	Sterimol/B2: 3.61721	Sterimol/B3: 3.61779
Sterimol/B4: 8.33382	Sterimol/L: 14.83

Surface and Volume Properties
Accessible surface: 538.518	Positive charged surface: 337.086	Negative charged surface: 201.432	Volume: 266
Hydrophobic surface: 374.841	Hydrophilic surface: 163.677

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

MMs02827382
PUBCHEM-ZINC01854101