MMsINC Database Search


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MMsINC code: MMs02298354

Type: Neutral
Formula: C₁₄H₁₂N₂O₆

SMILES:

Oc1cc(-c2cc(O)c(N)cc2C(O)=O)c(cc1N)C(O)=O

InChI:

InChI=1/C14H12N2O6/c15-9-1-7(13(19)20)5(3-11(9)17)6-4-12(18)10(16)2-8(6)14(21)22/h1-4,17-18H,15-16H2,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.859 kcal/mol

Physical Properties
Molecular Weight: 304.258 g/mol	logS: -2.46792	SlogP: 1.3256	Reactive groups: 0

Topological Properties
Globularity: 0.153508	Sterimol/B1: 2.77125	Sterimol/B2: 3.18744	Sterimol/B3: 4.38376
Sterimol/B4: 6.107	Sterimol/L: 13.7314

Surface and Volume Properties
Accessible surface: 479.192	Positive charged surface: 322.65	Negative charged surface: 155.49	Volume: 252.125
Hydrophobic surface: 137.194	Hydrophilic surface: 341.998

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02298355
NCID-ZINC01661218