MMsINC Database Search


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MMsINC code: MMs03255370

Type: Tautomer
Formula: C₁₅H₁₁NO₅

SMILES:

Oc1ccccc1C(=O)\C=C(/O)\c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C15H11NO5/c17-13-7-2-1-6-12(13)15(19)9-14(18)10-4-3-5-11(8-10)16(20)21/h1-9,17-18H/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.848 kcal/mol

Physical Properties
Molecular Weight: 285.255 g/mol	logS: -4.06587	SlogP: 3.0822	Reactive groups: 1

Topological Properties
Globularity: 0.00137216	Sterimol/B1: 2.15883	Sterimol/B2: 2.17364	Sterimol/B3: 2.78125
Sterimol/B4: 5.90996	Sterimol/L: 16.3776

Surface and Volume Properties
Accessible surface: 491.974	Positive charged surface: 219.371	Negative charged surface: 272.603	Volume: 249.625
Hydrophobic surface: 311.94	Hydrophilic surface: 180.034

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

Parent related molecule:

MMs03255366
PUBCHEM-ZINC05387540