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MMsINC code: MMs00767268

Type: Neutral
Formula: C₁₆H₁₉NO₅

SMILES:

O(C(=O)C)c1cc(C(O)=O)c(NC(=O)C2CCCCC2)cc1

InChI:

InChI=1/C16H19NO5/c1-10(18)22-12-7-8-14(13(9-12)16(20)21)17-15(19)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2174 kcal/mol

Physical Properties
Molecular Weight: 305.33 g/mol	logS: -3.76441	SlogP: 2.8289	Reactive groups: 0

Topological Properties
Globularity: 0.053916	Sterimol/B1: 2.52783	Sterimol/B2: 3.5152	Sterimol/B3: 4.12562
Sterimol/B4: 7.25087	Sterimol/L: 17.0599

Surface and Volume Properties
Accessible surface: 552.667	Positive charged surface: 364.958	Negative charged surface: 187.709	Volume: 286.5
Hydrophobic surface: 399.056	Hydrophilic surface: 153.611

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

MMs00767269
CHEMBRIDGE-ZINC04278525