MMsINC Database Search


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MMsINC code: MMs03090146

Type: Ionized
Formula: C₁₀H₈NO₅-

SMILES:

Oc1cccc(C(=O)\C=C(\O)/C(=O)[O-])c1N

InChI:

InChI=1/C10H9NO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-4,12,14H,11H2,(H,15,16)/p-1/b8-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7977 kcal/mol

Physical Properties
Molecular Weight: 222.176 g/mol	logS: -1.48491	SlogP: -0.6511	Reactive groups: 1

Topological Properties
Globularity: 0.133109	Sterimol/B1: 2.54026	Sterimol/B2: 2.91524	Sterimol/B3: 4.28863
Sterimol/B4: 6.26671	Sterimol/L: 11.6237

Surface and Volume Properties
Accessible surface: 386.085	Positive charged surface: 190.675	Negative charged surface: 195.41	Volume: 187.875
Hydrophobic surface: 155.205	Hydrophilic surface: 230.88

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

MMs03090142
PUBCHEM-ZINC04096855