MMsINC Database Search


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MMsINC code: MMs02839182

Type: Tautomer
Formula: C₁₀H₁₁NO₃

SMILES:

Oc1ccc(NC(=O)CC(=O)C)cc1

InChI:

InChI=1/C10H11NO3/c1-7(12)6-10(14)11-8-2-4-9(13)5-3-8/h2-5,13H,6H2,1H3,(H,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1949 kcal/mol

Physical Properties
Molecular Weight: 193.202 g/mol	logS: -1.44565	SlogP: 1.3098	Reactive groups: 1

Topological Properties
Globularity: 0.0226997	Sterimol/B1: 2.27505	Sterimol/B2: 2.93725	Sterimol/B3: 3.54846
Sterimol/B4: 4.18381	Sterimol/L: 13.9586

Surface and Volume Properties
Accessible surface: 403.947	Positive charged surface: 248.546	Negative charged surface: 155.401	Volume: 181.375
Hydrophobic surface: 278.726	Hydrophilic surface: 125.221

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02839179
PUBCHEM-ZINC01996012