MMsINC Database Search


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MMsINC code: MMs02278548

Type: Neutral
Formula: C₁₀H₇NO₄

SMILES:

Oc1c2c(cc(nc2)C(O)=O)ccc1O

InChI:

InChI=1/C10H7NO4/c12-8-2-1-5-3-7(10(14)15)11-4-6(5)9(8)13/h1-4,12-13H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1683 kcal/mol

Physical Properties
Molecular Weight: 205.169 g/mol	logS: -1.40304	SlogP: 1.3442	Reactive groups: 0

Topological Properties
Globularity: 0.00637412	Sterimol/B1: 2.14375	Sterimol/B2: 2.25687	Sterimol/B3: 2.5149
Sterimol/B4: 5.92158	Sterimol/L: 12.6449

Surface and Volume Properties
Accessible surface: 374.557	Positive charged surface: 218.629	Negative charged surface: 144.857	Volume: 173.875
Hydrophobic surface: 165.367	Hydrophilic surface: 209.19

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02278549
NCID-ZINC01634580