MMsINC Database Search


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MMsINC code: MMs00728956

Type: Neutral
Formula: C₁₅H₁₉NO₅

SMILES:

O(C(=O)c1ccc(NC(=O)CCC(OCC)=O)cc1)CC

InChI:

InChI=1/C15H19NO5/c1-3-20-14(18)10-9-13(17)16-12-7-5-11(6-8-12)15(19)21-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2863 kcal/mol

Physical Properties
Molecular Weight: 293.319 g/mol	logS: -2.79513	SlogP: 2.1451	Reactive groups: 1

Topological Properties
Globularity: 0.0122099	Sterimol/B1: 2.5507	Sterimol/B2: 2.80756	Sterimol/B3: 3.16635
Sterimol/B4: 6.61438	Sterimol/L: 20.6341

Surface and Volume Properties
Accessible surface: 588.647	Positive charged surface: 404.089	Negative charged surface: 184.558	Volume: 281.75
Hydrophobic surface: 421.193	Hydrophilic surface: 167.454

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.