MMsINC Database Search


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MMsINC code: MMs00021278

Type: Neutral
Formula: C₁₄H₁₇NO₅

SMILES:

O(C(=O)C(NC(=O)c1ccccc1)C(OCC)=O)CC

InChI:

InChI=1/C14H17NO5/c1-3-19-13(17)11(14(18)20-4-2)15-12(16)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2645 kcal/mol

Physical Properties
Molecular Weight: 279.292 g/mol	logS: -3.00177	SlogP: 0.9112	Reactive groups: 0

Topological Properties
Globularity: 0.0570539	Sterimol/B1: 2.49857	Sterimol/B2: 3.01777	Sterimol/B3: 3.79917
Sterimol/B4: 7.743	Sterimol/L: 15.2926

Surface and Volume Properties
Accessible surface: 540.237	Positive charged surface: 334.742	Negative charged surface: 205.494	Volume: 265.5
Hydrophobic surface: 397.008	Hydrophilic surface: 143.229

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.