MMsINC Database Search


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MMsINC code: MMs01467047

Type: Neutral
Formula: C₁₅H₁₉NO₄

SMILES:

O(CCC(OCC(=O)NC1CC1)=O)c1cc(ccc1)C

InChI:

InChI=1/C15H19NO4/c1-11-3-2-4-13(9-11)19-8-7-15(18)20-10-14(17)16-12-5-6-12/h2-4,9,12H,5-8,10H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.841 kcal/mol

Physical Properties
Molecular Weight: 277.32 g/mol	logS: -2.92422	SlogP: 1.58572	Reactive groups: 1

Topological Properties
Globularity: 0.0116207	Sterimol/B1: 2.42591	Sterimol/B2: 2.70775	Sterimol/B3: 2.94281
Sterimol/B4: 5.50683	Sterimol/L: 20.2904

Surface and Volume Properties
Accessible surface: 579.185	Positive charged surface: 373.478	Negative charged surface: 205.707	Volume: 275.5
Hydrophobic surface: 437.21	Hydrophilic surface: 141.975

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.