MMsINC Database Search


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MMsINC code: MMs02554806

Type: Neutral
Formula: C₁₂H₉NO₆

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)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9715 kcal/mol

Physical Properties
Molecular Weight: 263.205 g/mol	logS: -2.22718	SlogP: 0.4539	Reactive groups: 0

Topological Properties
Globularity: 0.0687862	Sterimol/B1: 2.33072	Sterimol/B2: 4.14088	Sterimol/B3: 4.29316
Sterimol/B4: 4.99089	Sterimol/L: 14.4528

Surface and Volume Properties
Accessible surface: 438.89	Positive charged surface: 235.673	Negative charged surface: 203.216	Volume: 216.5
Hydrophobic surface: 172.94	Hydrophilic surface: 265.95

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02554807
OTAVA-ZINC00150006