MMsINC Database Search


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MMsINC code: MMs00740929

Type: Neutral
Formula: C₁₇H₁₉NO₅

SMILES:

O(C(=O)c1ccc(NC(=O)CCCC(OCC#C)=O)cc1)CC

InChI:

InChI=1/C17H19NO5/c1-3-12-23-16(20)7-5-6-15(19)18-14-10-8-13(9-11-14)17(21)22-4-2/h1,8-11H,4-7,12H2,2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3952 kcal/mol

Physical Properties
Molecular Weight: 317.341 g/mol	logS: -3.58834	SlogP: 2.14851	Reactive groups: 1

Topological Properties
Globularity: 0.0129961	Sterimol/B1: 2.49196	Sterimol/B2: 3.555	Sterimol/B3: 3.93498
Sterimol/B4: 3.9635	Sterimol/L: 24.1409

Surface and Volume Properties
Accessible surface: 636.961	Positive charged surface: 391.023	Negative charged surface: 245.939	Volume: 310
Hydrophobic surface: 462.059	Hydrophilic surface: 174.902

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.