MMsINC Database Search


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MMsINC code: MMs01412346

Type: Neutral
Formula: C₁₃H₁₅NO₄

SMILES:

O(CC(OCC(=O)NC1CC1)=O)c1ccccc1

InChI:

InChI=1/C13H15NO4/c15-12(14-10-6-7-10)8-18-13(16)9-17-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.776 kcal/mol

Physical Properties
Molecular Weight: 249.266 g/mol	logS: -2.56838	SlogP: 0.8872	Reactive groups: 1

Topological Properties
Globularity: 0.0135087	Sterimol/B1: 2.72237	Sterimol/B2: 2.94189	Sterimol/B3: 3.41499
Sterimol/B4: 4.42884	Sterimol/L: 18.103

Surface and Volume Properties
Accessible surface: 520.204	Positive charged surface: 322.418	Negative charged surface: 197.786	Volume: 241
Hydrophobic surface: 371.631	Hydrophilic surface: 148.573

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.