MMsINC Database Search


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MMsINC code: MMs02554807

Type: Ionized
Formula: C₁₂H₇NO₆-2

SMILES:

O=C1N(C(C(=O)[O-])C)C(=O)c2c1cc(cc2)C(=O)[O-]

InChI:

InChI=1/C12H9NO6/c1-5(11(16)17)13-9(14)7-3-2-6(12(18)19)4-8(7)10(13)15/h2-5H,1H3,(H,16,17)(H,18,19)/p-2/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0457 kcal/mol

Physical Properties
Molecular Weight: 261.189 g/mol	logS: -2.74808	SlogP: -2.2155	Reactive groups: 0

Topological Properties
Globularity: 0.0762046	Sterimol/B1: 2.318	Sterimol/B2: 4.08629	Sterimol/B3: 4.3795
Sterimol/B4: 5.47649	Sterimol/L: 13.4623

Surface and Volume Properties
Accessible surface: 426.558	Positive charged surface: 175.807	Negative charged surface: 250.751	Volume: 211
Hydrophobic surface: 172.444	Hydrophilic surface: 254.114

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02554806
OTAVA-ZINC00150006