MMsINC Database Search


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MMsINC code: MMs00813230

Type: Neutral
Formula: C₁₆H₁₁NO₄

SMILES:

O1N=C(\C(=C\c2cc(O)c(O)cc2)\C1=O)c1ccccc1

InChI:

InChI=1/C16H11NO4/c18-13-7-6-10(9-14(13)19)8-12-15(17-21-16(12)20)11-4-2-1-3-5-11/h1-9,18-19H/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.163 kcal/mol

Physical Properties
Molecular Weight: 281.267 g/mol	logS: -4.33311	SlogP: 2.4423	Reactive groups: 0

Topological Properties
Globularity: 0.0301041	Sterimol/B1: 2.34078	Sterimol/B2: 3.00038	Sterimol/B3: 3.22526
Sterimol/B4: 6.36273	Sterimol/L: 15.2289

Surface and Volume Properties
Accessible surface: 484.402	Positive charged surface: 254.916	Negative charged surface: 229.486	Volume: 253.25
Hydrophobic surface: 319.029	Hydrophilic surface: 165.373

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.