MMsINC Database Search


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MMsINC code: MMs03284833

Type: Neutral
Formula: C₁₅H₁₂N₂O₃

SMILES:

O(C)c1cc2[nH]c(nc2cc1)-c1ccccc1C(O)=O

InChI:

InChI=1/C15H12N2O3/c1-20-9-6-7-12-13(8-9)17-14(16-12)10-4-2-3-5-11(10)15(18)19/h2-8H,1H3,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7849 kcal/mol

Physical Properties
Molecular Weight: 268.272 g/mol	logS: -4.51002	SlogP: 2.9367	Reactive groups: 0

Topological Properties
Globularity: 0.00854836	Sterimol/B1: 2.47113	Sterimol/B2: 2.88813	Sterimol/B3: 4.03553
Sterimol/B4: 5.37142	Sterimol/L: 16.1034

Surface and Volume Properties
Accessible surface: 480.581	Positive charged surface: 299.702	Negative charged surface: 180.879	Volume: 245.625
Hydrophobic surface: 363.985	Hydrophilic surface: 116.596

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

MMs03284834
PUBCHEM-ZINC05489951