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MMsINC code: MMs01535348

Type: Tautomer
Formula: C₁₁H₁₃NO₃

SMILES:

OC(=O)CCNC(=O)c1ccccc1C

InChI:

InChI=1/C11H13NO3/c1-8-4-2-3-5-9(8)11(15)12-7-6-10(13)14/h2-5H,6-7H2,1H3,(H,12,15)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3129 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -1.88269	SlogP: 1.19952	Reactive groups: 0

Topological Properties
Globularity: 0.0157816	Sterimol/B1: 1.969	Sterimol/B2: 2.4387	Sterimol/B3: 2.50462
Sterimol/B4: 6.83644	Sterimol/L: 14.4011

Surface and Volume Properties
Accessible surface: 423.61	Positive charged surface: 259.949	Negative charged surface: 163.661	Volume: 198.5
Hydrophobic surface: 293.011	Hydrophilic surface: 130.599

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs01535347
ENAMINE-ZINC04218413