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MMsINC code: MMs01226499

Type: Tautomer
Formula: C₁₁H₁₃NO₃

SMILES:

OC(=O)CC(NC(=O)C)c1ccccc1

InChI:

InChI=1/C11H13NO3/c1-8(13)12-10(7-11(14)15)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0274 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -1.41613	SlogP: 1.434	Reactive groups: 0

Topological Properties
Globularity: 0.190545	Sterimol/B1: 2.25538	Sterimol/B2: 3.38394	Sterimol/B3: 3.7493
Sterimol/B4: 7.82486	Sterimol/L: 11.3868

Surface and Volume Properties
Accessible surface: 418.919	Positive charged surface: 246.796	Negative charged surface: 172.123	Volume: 200.125
Hydrophobic surface: 290.745	Hydrophilic surface: 128.174

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01226498
ENAMINE-ZINC00189730