MMsINC Database Search


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MMsINC code: MMs02261384

Type: Neutral
Formula: C₁₄H₉NO₅

SMILES:

OC(=O)c1cccc([N+](=O)[O-])c1C(=O)c1ccccc1

InChI:

InChI=1/C14H9NO5/c16-13(9-5-2-1-3-6-9)12-10(14(17)18)7-4-8-11(12)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)=76.6924 kcal/mol

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

Topological Properties
Globularity: 0.196892	Sterimol/B1: 3.19035	Sterimol/B2: 5.27921	Sterimol/B3: 5.49896
Sterimol/B4: 5.62705	Sterimol/L: 12.3036

Surface and Volume Properties
Accessible surface: 451.066	Positive charged surface: 205.089	Negative charged surface: 245.977	Volume: 232.625
Hydrophobic surface: 284.305	Hydrophilic surface: 166.761

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

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Ions/Tautomers related molecules

MMs02261385
NCID-ZINC01610543