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MMsINC code: MMs00925110

Type: Neutral
Formula: C₁₄H₁₇NO₅

SMILES:

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

InChI:

InChI=1/C14H17NO5/c1-2-9-20-14(19)10-3-5-11(6-4-10)15-12(16)7-8-13(17)18/h3-6H,2,7-9H2,1H3,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.406 kcal/mol

Physical Properties
Molecular Weight: 279.292 g/mol	logS: -2.25736	SlogP: 2.0567	Reactive groups: 0

Topological Properties
Globularity: 0.0142301	Sterimol/B1: 2.65572	Sterimol/B2: 3.02927	Sterimol/B3: 3.85946
Sterimol/B4: 3.909	Sterimol/L: 20.2812

Surface and Volume Properties
Accessible surface: 548.141	Positive charged surface: 358.639	Negative charged surface: 189.503	Volume: 260.875
Hydrophobic surface: 346.997	Hydrophilic surface: 201.144

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00925111
CHEMDIV-ZINC04077550