MMsINC Database Search


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MMsINC code: MMs00602531

Type: Tautomer
Formula: C₁₂H₁₅NO₃

SMILES:

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

InChI:

InChI=1/C12H15NO3/c1-9(14)7-12(15)13-8-10-3-5-11(16-2)6-4-10/h3-6H,7-8H2,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6348 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -1.80202	SlogP: 1.5569	Reactive groups: 1

Topological Properties
Globularity: 0.0566388	Sterimol/B1: 2.71318	Sterimol/B2: 2.75491	Sterimol/B3: 4.01006
Sterimol/B4: 4.63513	Sterimol/L: 16.6359

Surface and Volume Properties
Accessible surface: 467.754	Positive charged surface: 323.499	Negative charged surface: 144.255	Volume: 218.25
Hydrophobic surface: 373.473	Hydrophilic surface: 94.281

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:

MMs00602529
CHEMBRIDGE-ZINC00292946