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MMsINC code: MMs01733613

Type: Neutral
Formula: C₁₄H₁₃NO₄

SMILES:

OC(=O)c1cc2c(cc1NCCC(O)=O)cccc2

InChI:

InChI=1/C14H13NO4/c16-13(17)5-6-15-12-8-10-4-2-1-3-9(10)7-11(12)14(18)19/h1-4,7-8,15H,5-6H2,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7559 kcal/mol

Physical Properties
Molecular Weight: 259.261 g/mol	logS: -2.90638	SlogP: 2.4246	Reactive groups: 0

Topological Properties
Globularity: 0.00960849	Sterimol/B1: 2.4155	Sterimol/B2: 2.48926	Sterimol/B3: 3.58348
Sterimol/B4: 7.53862	Sterimol/L: 15.0476

Surface and Volume Properties
Accessible surface: 480.386	Positive charged surface: 275.085	Negative charged surface: 194.23	Volume: 237.625
Hydrophobic surface: 285.157	Hydrophilic surface: 195.229

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs01733614
IBS-ZINC00244567