MMsINC Database Search


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MMsINC code: MMs02376065

Type: Ionized
Formula: C₇H₅NO₇P-

SMILES:

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

InChI:

InChI=1/C7H6NO7P/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3H,(H,9,10)(H2,13,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-28.9 kcal/mol

Physical Properties
Molecular Weight: 246.091 g/mol	logS: -1.76496	SlogP: -2.3089	Reactive groups: 0

Topological Properties
Globularity: 0.0490172	Sterimol/B1: 2.49379	Sterimol/B2: 2.86131	Sterimol/B3: 3.29968
Sterimol/B4: 6.31868	Sterimol/L: 11.2225

Surface and Volume Properties
Accessible surface: 376.275	Positive charged surface: 116.754	Negative charged surface: 259.52	Volume: 173.375
Hydrophobic surface: 103.5	Hydrophilic surface: 272.775

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs02376064
NCID-ZINC01870297