MMsINC Database Search


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MMsINC code: MMs02841093

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

O(C(=O)C)c1cc(ccc1)C(OC(=O)C)CNC

InChI:

InChI=1/C13H17NO4/c1-9(15)17-12-6-4-5-11(7-12)13(8-14-3)18-10(2)16/h4-7,13-14H,8H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3222 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -1.89443	SlogP: 1.531	Reactive groups: 0

Topological Properties
Globularity: 0.148063	Sterimol/B1: 2.41578	Sterimol/B2: 4.40821	Sterimol/B3: 5.59383
Sterimol/B4: 6.0124	Sterimol/L: 14.1908

Surface and Volume Properties
Accessible surface: 513.455	Positive charged surface: 351.532	Negative charged surface: 161.924	Volume: 247
Hydrophobic surface: 427.684	Hydrophilic surface: 85.771

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.