MMsINC Database Search


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MMsINC code: MMs03783288

Type: Ionized
Formula: C₁₄H₆NO₆-

SMILES:

O1c2c(c(ccc2)C(=O)[O-])C(=O)c2cc([N+](=O)[O-])ccc12

InChI:

InChI=1/C14H7NO6/c16-13-9-6-7(15(19)20)4-5-10(9)21-11-3-1-2-8(12(11)13)14(17)18/h1-6H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3054 kcal/mol

Physical Properties
Molecular Weight: 284.203 g/mol	logS: -5.02672	SlogP: 1.295	Reactive groups: 0

Topological Properties
Globularity: 0.00968087	Sterimol/B1: 2.93947	Sterimol/B2: 2.9566	Sterimol/B3: 3.13589
Sterimol/B4: 6.05239	Sterimol/L: 13.9381

Surface and Volume Properties
Accessible surface: 448.335	Positive charged surface: 169.005	Negative charged surface: 279.329	Volume: 228.375
Hydrophobic surface: 257.937	Hydrophilic surface: 190.398

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03783287
PUBCHEM-ZINC06525320