MMsINC Database Search


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MMsINC code: MMs01430631

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

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

InChI:

InChI=1/C13H17NO4/c1-9(2)14-12(16)8-18-13(17)11-5-3-10(7-15)4-6-11/h3-6,9,15H,7-8H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2738 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -2.36462	SlogP: 1.1267	Reactive groups: 0

Topological Properties
Globularity: 0.0255735	Sterimol/B1: 2.23991	Sterimol/B2: 2.30713	Sterimol/B3: 4.20671
Sterimol/B4: 5.5658	Sterimol/L: 17.2726

Surface and Volume Properties
Accessible surface: 516.768	Positive charged surface: 342.069	Negative charged surface: 174.699	Volume: 246.625
Hydrophobic surface: 329.243	Hydrophilic surface: 187.525

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

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Ions/Tautomers related molecules: no related molecules available.