MMsINC Database Search


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MMsINC code: MMs00328635

Type: Neutral
Formula: C₁₆H₁₄N₂O₅

SMILES:

O(C(=O)c1cccc(NC(=O)c2cccnc2C(O)=O)c1C)C

InChI:

InChI=1/C16H14N2O5/c1-9-10(16(22)23-2)5-3-7-12(9)18-14(19)11-6-4-8-17-13(11)15(20)21/h3-8H,1-2H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.847 kcal/mol

Physical Properties
Molecular Weight: 314.297 g/mol	logS: -2.76125	SlogP: 2.12712	Reactive groups: 0

Topological Properties
Globularity: 0.0224505	Sterimol/B1: 2.55371	Sterimol/B2: 3.21	Sterimol/B3: 3.44556
Sterimol/B4: 6.69953	Sterimol/L: 16.8615

Surface and Volume Properties
Accessible surface: 538.659	Positive charged surface: 355.986	Negative charged surface: 182.674	Volume: 280.875
Hydrophobic surface: 374.497	Hydrophilic surface: 164.162

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00328636
ASINEX-ZINC04384050