MMsINC Database Search


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MMsINC code: MMs00781840

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

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

InChI:

InChI=1/C12H17NO3/c1-3-16-9-8-12(14)13-10-4-6-11(15-2)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1296 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -1.98912	SlogP: 2.0603	Reactive groups: 0

Topological Properties
Globularity: 0.0211014	Sterimol/B1: 2.7202	Sterimol/B2: 3.09355	Sterimol/B3: 3.66258
Sterimol/B4: 4.11741	Sterimol/L: 18.0224

Surface and Volume Properties
Accessible surface: 489.424	Positive charged surface: 365.135	Negative charged surface: 124.289	Volume: 227.25
Hydrophobic surface: 406.725	Hydrophilic surface: 82.699

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

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Ions/Tautomers related molecules: no related molecules available.