MMsINC Database Search


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MMsINC code: MMs02371575

Type: Ionized
Formula: C₁₅H₁₀NO₆-

SMILES:

O(C(C(=O)[O-])c1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H11NO6/c17-14(18)13(10-4-2-1-3-5-10)22-15(19)11-6-8-12(9-7-11)16(20)21/h1-9,13H,(H,17,18)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.229 kcal/mol

Physical Properties
Molecular Weight: 300.246 g/mol	logS: -4.58103	SlogP: 1.3383	Reactive groups: 0

Topological Properties
Globularity: 0.0536017	Sterimol/B1: 2.30241	Sterimol/B2: 3.07074	Sterimol/B3: 4.80625
Sterimol/B4: 5.92128	Sterimol/L: 15.9089

Surface and Volume Properties
Accessible surface: 498.34	Positive charged surface: 195.162	Negative charged surface: 303.177	Volume: 259.5
Hydrophobic surface: 310.922	Hydrophilic surface: 187.418

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02371574
NCID-ZINC01850047