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MMsINC code: MMs02182751

Type: Neutral
Formula: C₁₄H₁₇NO₆

SMILES:

O(C(=O)C)c1ccc(cc1OC)CC(NC(=O)C)C(O)=O

InChI:

InChI=1/C14H17NO6/c1-8(16)15-11(14(18)19)6-10-4-5-12(21-9(2)17)13(7-10)20-3/h4-5,7,11H,6H2,1-3H3,(H,15,16)(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9961 kcal/mol

Physical Properties
Molecular Weight: 295.291 g/mol	logS: -1.99958	SlogP: 0.75227	Reactive groups: 0

Topological Properties
Globularity: 0.180247	Sterimol/B1: 1.99209	Sterimol/B2: 2.82881	Sterimol/B3: 5.8989
Sterimol/B4: 7.5726	Sterimol/L: 14.5162

Surface and Volume Properties
Accessible surface: 529.087	Positive charged surface: 329.074	Negative charged surface: 200.013	Volume: 269.25
Hydrophobic surface: 359.785	Hydrophilic surface: 169.302

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

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

MMs02182752
MDPI-ZINC03850376