MMsINC Database Search


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MMsINC code: MMs02755920

Type: Ionized
Formula: C₁₄H₁₀NO₅-

SMILES:

O(Cc1cc(ccc1)C(=O)[O-])c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C14H11NO5/c16-14(17)11-5-3-4-10(8-11)9-20-13-7-2-1-6-12(13)15(18)19/h1-8H,9H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9961 kcal/mol

Physical Properties
Molecular Weight: 272.236 g/mol	logS: -4.22324	SlogP: 1.8037	Reactive groups: 0

Topological Properties
Globularity: 0.0420123	Sterimol/B1: 3.03375	Sterimol/B2: 3.62167	Sterimol/B3: 3.66127
Sterimol/B4: 5.38654	Sterimol/L: 15.4181

Surface and Volume Properties
Accessible surface: 483.921	Positive charged surface: 201.856	Negative charged surface: 282.065	Volume: 239.25
Hydrophobic surface: 311.192	Hydrophilic surface: 172.729

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02755919
PUBCHEM-ZINC01009075