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MMsINC code: MMs00926215

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(C)c1ccc(cc1)CC(CC(O)=O)C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C19H21NO5/c1-24-16-7-3-13(4-8-16)11-14(12-18(21)22)19(23)20-15-5-9-17(25-2)10-6-15/h3-10,14H,11-12H2,1-2H3,(H,20,23)(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5789 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -3.15134	SlogP: 2.97587	Reactive groups: 0

Topological Properties
Globularity: 0.0513104	Sterimol/B1: 3.40216	Sterimol/B2: 3.80261	Sterimol/B3: 4.40768
Sterimol/B4: 4.95661	Sterimol/L: 20.3713

Surface and Volume Properties
Accessible surface: 606.202	Positive charged surface: 414.531	Negative charged surface: 191.672	Volume: 325.375
Hydrophobic surface: 484.317	Hydrophilic surface: 121.885

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

MMs00926216
CHEMDIV-ZINC04101462