MMsINC Database Search


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MMsINC code: MMs03759010

Type: Neutral
Formula: C₁₇H₁₂N₂O₈

SMILES:

O=C1c2cc([nH]c2-c2c(nc(cc2C(OC)=O)C(OC)=O)C1=O)C(OC)=O

InChI:

InChI=1/C17H12N2O8/c1-25-15(22)6-4-8(16(23)26-2)19-12-10(6)11-7(13(20)14(12)21)5-9(18-11)17(24)27-3/h4-5,18H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.691 kcal/mol

Physical Properties
Molecular Weight: 372.289 g/mol	logS: -3.32775	SlogP: 0.8155	Reactive groups: 0

Topological Properties
Globularity: 0.0136658	Sterimol/B1: 2.29057	Sterimol/B2: 2.40494	Sterimol/B3: 3.23314
Sterimol/B4: 10.1335	Sterimol/L: 17.3537

Surface and Volume Properties
Accessible surface: 586.429	Positive charged surface: 379.177	Negative charged surface: 207.252	Volume: 307.125
Hydrophobic surface: 339.87	Hydrophilic surface: 246.559

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.