MMsINC Database Search


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MMsINC code: MMs02344140

Type: Neutral
Formula: C₁₃H₁₅NO₄

SMILES:

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

InChI:

InChI=1/C13H15NO4/c1-3-18-13(17)11-4-6-12(7-5-11)14(8-9-15)10(2)16/h4-7,9H,3,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6673 kcal/mol

Physical Properties
Molecular Weight: 249.266 g/mol	logS: -2.22983	SlogP: 1.4151	Reactive groups: 1

Topological Properties
Globularity: 0.105668	Sterimol/B1: 3.34658	Sterimol/B2: 3.81837	Sterimol/B3: 4.37919
Sterimol/B4: 5.01248	Sterimol/L: 14.773

Surface and Volume Properties
Accessible surface: 492.007	Positive charged surface: 312.687	Negative charged surface: 179.32	Volume: 241.75
Hydrophobic surface: 326.325	Hydrophilic surface: 165.682

Pharmacophoric Properties
Hydrogen bond donors: 0	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.