MMsINC Database Search


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MMsINC code: MMs00081075

Type: Neutral
Formula: C₁₄H₉NO₇

SMILES:

O(c1cc(C(O)=O)c(cc1)C(O)=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H9NO7/c16-13(17)11-6-5-10(7-12(11)14(18)19)22-9-3-1-8(2-4-9)15(20)21/h1-7H,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8329 kcal/mol

Physical Properties
Molecular Weight: 303.226 g/mol	logS: -3.89662	SlogP: 2.7835	Reactive groups: 0

Topological Properties
Globularity: 0.103452	Sterimol/B1: 3.11154	Sterimol/B2: 3.45007	Sterimol/B3: 4.47306
Sterimol/B4: 5.33712	Sterimol/L: 14.9722

Surface and Volume Properties
Accessible surface: 496.025	Positive charged surface: 233.267	Negative charged surface: 262.758	Volume: 245.75
Hydrophobic surface: 243.633	Hydrophilic surface: 252.392

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00081076
ASINEX-ZINC00135846