MMsINC Database Search


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MMsINC code: MMs00777552

Type: Neutral
Formula: C₁₇H₁₁NO₆

SMILES:

O=C1N(Cc2ccc(cc2)C(O)=O)C(=O)c2c1cc(cc2)C(O)=O

InChI:

InChI=1/C17H11NO6/c19-14-12-6-5-11(17(23)24)7-13(12)15(20)18(14)8-9-1-3-10(4-2-9)16(21)22/h1-7H,8H2,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9549 kcal/mol

Physical Properties
Molecular Weight: 325.276 g/mol	logS: -3.64143	SlogP: 2.1456	Reactive groups: 0

Topological Properties
Globularity: 0.125237	Sterimol/B1: 2.77689	Sterimol/B2: 3.74389	Sterimol/B3: 4.94897
Sterimol/B4: 5.33988	Sterimol/L: 16.4274

Surface and Volume Properties
Accessible surface: 527.225	Positive charged surface: 280.866	Negative charged surface: 246.359	Volume: 278.125
Hydrophobic surface: 259.646	Hydrophilic surface: 267.579

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs00777553
CHEMBRIDGE-ZINC04695673