MMsINC Database Search


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MMsINC code: MMs00589886

Type: Neutral
Formula: C₁₄H₁₇NO₅

SMILES:

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

InChI:

InChI=1/C14H17NO5/c1-3-20-14(18)10-4-6-11(7-5-10)15-12(16)8-9-13(17)19-2/h4-7H,3,8-9H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5989 kcal/mol

Physical Properties
Molecular Weight: 279.292 g/mol	logS: -2.46792	SlogP: 1.755	Reactive groups: 1

Topological Properties
Globularity: 0.013508	Sterimol/B1: 2.43487	Sterimol/B2: 3.24069	Sterimol/B3: 3.35564
Sterimol/B4: 4.42291	Sterimol/L: 20.5203

Surface and Volume Properties
Accessible surface: 557.301	Positive charged surface: 389.795	Negative charged surface: 167.507	Volume: 262.75
Hydrophobic surface: 409.821	Hydrophilic surface: 147.48

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.