MMsINC Database Search


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MMsINC code: MMs01743826

Type: Neutral
Formula: C₁₅H₉NO₆

SMILES:

O1C=C(Oc2cc([N+](=O)[O-])ccc2)C(=O)c2c1cc(O)cc2

InChI:

InChI=1/C15H9NO6/c17-10-4-5-12-13(7-10)21-8-14(15(12)18)22-11-3-1-2-9(6-11)16(19)20/h1-8,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2659 kcal/mol

Physical Properties
Molecular Weight: 299.238 g/mol	logS: -4.72881	SlogP: 2.7959	Reactive groups: 1

Topological Properties
Globularity: 0.0828975	Sterimol/B1: 2.36776	Sterimol/B2: 3.25494	Sterimol/B3: 4.92567
Sterimol/B4: 5.44706	Sterimol/L: 15.0877

Surface and Volume Properties
Accessible surface: 495.136	Positive charged surface: 224.056	Negative charged surface: 271.08	Volume: 248.25
Hydrophobic surface: 322.817	Hydrophilic surface: 172.319

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.