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MMsINC code: MMs00831325

Type: Neutral
Formula: C₁₆H₁₉NO₅

SMILES:

O(C)c1ccc(cc1)C1N(CC(O)C)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C16H19NO5/c1-9(18)8-17-14(11-4-6-12(22-3)7-5-11)13(10(2)19)15(20)16(17)21/h4-7,9,13-14,18H,8H2,1-3H3/t9-,13+,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8841 kcal/mol

Physical Properties
Molecular Weight: 305.33 g/mol	logS: -2.17545	SlogP: 0.8291	Reactive groups: 0

Topological Properties
Globularity: 0.210967	Sterimol/B1: 1.969	Sterimol/B2: 3.95208	Sterimol/B3: 4.78868
Sterimol/B4: 10.0386	Sterimol/L: 13.1857

Surface and Volume Properties
Accessible surface: 539.346	Positive charged surface: 346.383	Negative charged surface: 192.963	Volume: 286
Hydrophobic surface: 367.641	Hydrophilic surface: 171.705

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs00831327
CHEMDIV-ZINC00082092