MMsINC Database Search


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MMsINC code: MMs02552045

Type: Ionized
Formula: C₁₄H₁₀NO₅-

SMILES:

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

InChI:

InChI=1/C14H11NO5/c1-9-2-5-11(12(8-9)15(18)19)13-6-3-10(20-13)4-7-14(16)17/h2-8H,1H3,(H,16,17)/p-1/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1652 kcal/mol

Physical Properties
Molecular Weight: 272.236 g/mol	logS: -5.53145	SlogP: 1.92632	Reactive groups: 0

Topological Properties
Globularity: 0.0581569	Sterimol/B1: 2.51166	Sterimol/B2: 3.95512	Sterimol/B3: 4.73134
Sterimol/B4: 5.50608	Sterimol/L: 15.2729

Surface and Volume Properties
Accessible surface: 485.147	Positive charged surface: 209.411	Negative charged surface: 275.736	Volume: 239.75
Hydrophobic surface: 303.913	Hydrophilic surface: 181.234

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:

MMs02552044
OAKWOOD-ZINC04294426