MMsINC Database Search


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MMsINC code: MMs00848453

Type: Neutral
Formula: C₁₆H₁₄N₂O₄

SMILES:

O(C)c1ccc(OC)cc1-n1c2c(nc1)cc(cc2)C(O)=O

InChI:

InChI=1/C16H14N2O4/c1-21-11-4-6-15(22-2)14(8-11)18-9-17-12-7-10(16(19)20)3-5-13(12)18/h3-9H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3884 kcal/mol

Physical Properties
Molecular Weight: 298.298 g/mol	logS: -3.59261	SlogP: 2.7409	Reactive groups: 0

Topological Properties
Globularity: 0.114482	Sterimol/B1: 2.51336	Sterimol/B2: 2.5802	Sterimol/B3: 5.34882
Sterimol/B4: 6.61608	Sterimol/L: 15.6796

Surface and Volume Properties
Accessible surface: 525.245	Positive charged surface: 361.647	Negative charged surface: 163.598	Volume: 272.125
Hydrophobic surface: 389.108	Hydrophilic surface: 136.137

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00848454
CHEMDIV-ZINC00266897