MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02092712

Type: Tautomer
Formula: C₁₂H₁₃NO₄

SMILES:

O(C(=O)c1ccc(NC(=O)CC(=O)C)cc1)C

InChI:

InChI=1/C12H13NO4/c1-8(14)7-11(15)13-10-5-3-9(4-6-10)12(16)17-2/h3-6H,7H2,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6745 kcal/mol

Physical Properties
Molecular Weight: 235.239 g/mol	logS: -2.18933	SlogP: 1.3908	Reactive groups: 1

Topological Properties
Globularity: 0.0159254	Sterimol/B1: 2.35458	Sterimol/B2: 2.88242	Sterimol/B3: 2.91764
Sterimol/B4: 5.29168	Sterimol/L: 16.0435

Surface and Volume Properties
Accessible surface: 467.839	Positive charged surface: 310.819	Negative charged surface: 157.02	Volume: 221.125
Hydrophobic surface: 349.647	Hydrophilic surface: 118.192

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02092710
KEYORGANICS-ZINC00166278