MMsINC Database Search


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MMsINC code: MMs02552038

Type: Neutral
Formula: C₁₄H₁₁NO₆

SMILES:

o1c(ccc1\C=C\C(O)=O)-c1ccc(OC)cc1[N+](=O)[O-]

InChI:

InChI=1/C14H11NO6/c1-20-10-2-5-11(12(8-10)15(18)19)13-6-3-9(21-13)4-7-14(16)17/h2-8H,1H3,(H,16,17)/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9642 kcal/mol

Physical Properties
Molecular Weight: 289.243 g/mol	logS: -4.84746	SlogP: 2.9612	Reactive groups: 0

Topological Properties
Globularity: 0.0523011	Sterimol/B1: 2.51564	Sterimol/B2: 4.1807	Sterimol/B3: 4.51479
Sterimol/B4: 4.96081	Sterimol/L: 16.4598

Surface and Volume Properties
Accessible surface: 501.766	Positive charged surface: 273.343	Negative charged surface: 228.423	Volume: 249
Hydrophobic surface: 325.707	Hydrophilic surface: 176.059

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Ions/Tautomers related molecules

MMs02552039
OAKWOOD-ZINC04294422