MMsINC Database Search


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MMsINC code: MMs02213905

Type: Neutral
Formula: C₁₄H₉NO₅

SMILES:

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

InChI:

InChI=1/C14H9NO5/c16-13(9-1-3-11(4-2-9)14(17)18)10-5-7-12(8-6-10)15(19)20/h1-8H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2798 kcal/mol

Physical Properties
Molecular Weight: 271.228 g/mol	logS: -4.21732	SlogP: 2.524	Reactive groups: 0

Topological Properties
Globularity: 0.0211852	Sterimol/B1: 2.17827	Sterimol/B2: 2.89372	Sterimol/B3: 3.14194
Sterimol/B4: 6.19076	Sterimol/L: 15.4805

Surface and Volume Properties
Accessible surface: 462.324	Positive charged surface: 198.675	Negative charged surface: 263.649	Volume: 231.625
Hydrophobic surface: 248.891	Hydrophilic surface: 213.433

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02213906
NCID-ZINC00281559