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MMsINC code: MMs02242282

Type: Ionized
Formula: C₁₂H₇NO₅-2

SMILES:

Oc1cc2c(nc(C)c(C(=O)[O-])c2C(=O)[O-])cc1

InChI:

InChI=1/C12H9NO5/c1-5-9(11(15)16)10(12(17)18)7-4-6(14)2-3-8(7)13-5/h2-4,14H,1H3,(H,15,16)(H,17,18)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5029 kcal/mol

Physical Properties
Molecular Weight: 245.19 g/mol	logS: -2.38456	SlogP: -1.02418	Reactive groups: 0

Topological Properties
Globularity: 0.032805	Sterimol/B1: 2.84005	Sterimol/B2: 2.91138	Sterimol/B3: 2.95264
Sterimol/B4: 6.60356	Sterimol/L: 11.8034

Surface and Volume Properties
Accessible surface: 407.921	Positive charged surface: 165.315	Negative charged surface: 237.405	Volume: 203.125
Hydrophobic surface: 199.198	Hydrophilic surface: 208.723

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs02242281
NCID-ZINC01586065