MMsINC Database Search


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MMsINC code: MMs02178896

Type: Neutral
Formula: C₁₅H₁₉NO₅

SMILES:

O(C(=O)Cc1ccc(cc1NC(=O)C)CC(OC)=O)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3291 kcal/mol

Physical Properties
Molecular Weight: 293.319 g/mol	logS: -2.80794	SlogP: 1.46604	Reactive groups: 1

Topological Properties
Globularity: 0.133355	Sterimol/B1: 2.41314	Sterimol/B2: 3.2857	Sterimol/B3: 4.89811
Sterimol/B4: 8.29849	Sterimol/L: 16.2804

Surface and Volume Properties
Accessible surface: 573.773	Positive charged surface: 408.284	Negative charged surface: 165.49	Volume: 281.125
Hydrophobic surface: 440.266	Hydrophilic surface: 133.507

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.