MMsINC Database Search


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MMsINC code: MMs02353508

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

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

InChI:

InChI=1/C12H17NO3/c1-4-15-11-7-5-10(6-8-11)13-12(14)16-9(2)3/h5-9H,4H2,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0228 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -2.6958	SlogP: 3.0422	Reactive groups: 0

Topological Properties
Globularity: 0.0433853	Sterimol/B1: 3.23361	Sterimol/B2: 3.3332	Sterimol/B3: 3.62178
Sterimol/B4: 4.39384	Sterimol/L: 16.689

Surface and Volume Properties
Accessible surface: 484.016	Positive charged surface: 329.962	Negative charged surface: 154.055	Volume: 226.625
Hydrophobic surface: 358.322	Hydrophilic surface: 125.694

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.