MMsINC Database Search


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MMsINC code: MMs00272187

Type: Neutral
Formula: C₁₇H₁₄N₂O₄

SMILES:

o1c2c(nc1-c1ccc(NC(=O)CCC(O)=O)cc1)cccc2

InChI:

InChI=1/C17H14N2O4/c20-15(9-10-16(21)22)18-12-7-5-11(6-8-12)17-19-13-3-1-2-4-14(13)23-17/h1-8H,9-10H2,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0262 kcal/mol

Physical Properties
Molecular Weight: 310.309 g/mol	logS: -4.66232	SlogP: 3.2981	Reactive groups: 0

Topological Properties
Globularity: 0.0084603	Sterimol/B1: 2.63818	Sterimol/B2: 3.02008	Sterimol/B3: 4.3454
Sterimol/B4: 4.36578	Sterimol/L: 20.2436

Surface and Volume Properties
Accessible surface: 568.783	Positive charged surface: 337.116	Negative charged surface: 231.667	Volume: 281.5
Hydrophobic surface: 386.696	Hydrophilic surface: 182.087

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00272188
ASINEX-ZINC02473187