MMsINC Database Search


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MMsINC code: MMs02261191

Type: Neutral
Formula: C₁₄H₁₃NO₄

SMILES:

OC(=O)c1cc(n(c1C)-c1ccc(cc1)C(O)=O)C

InChI:

InChI=1/C14H13NO4/c1-8-7-12(14(18)19)9(2)15(8)11-5-3-10(4-6-11)13(16)17/h3-7H,1-2H3,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9908 kcal/mol

Physical Properties
Molecular Weight: 259.261 g/mol	logS: -2.11155	SlogP: 2.49054	Reactive groups: 0

Topological Properties
Globularity: 0.0739526	Sterimol/B1: 2.08588	Sterimol/B2: 2.70346	Sterimol/B3: 3.85026
Sterimol/B4: 6.9858	Sterimol/L: 15.2244

Surface and Volume Properties
Accessible surface: 468.83	Positive charged surface: 267.822	Negative charged surface: 201.008	Volume: 242.875
Hydrophobic surface: 273.548	Hydrophilic surface: 195.282

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02261192
NCID-ZINC01610376