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MMsINC code: MMs03140646

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(c1ccc(NC(=O)CC(CC(O)=O)C)cc1)c1ccccc1

InChI:

InChI=1/C18H19NO4/c1-13(12-18(21)22)11-17(20)19-14-7-9-16(10-8-14)23-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,19,20)(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.461 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.84635	SlogP: 3.9183	Reactive groups: 0

Topological Properties
Globularity: 0.0503034	Sterimol/B1: 2.78507	Sterimol/B2: 3.12187	Sterimol/B3: 4.32138
Sterimol/B4: 5.56918	Sterimol/L: 19.1062

Surface and Volume Properties
Accessible surface: 584.175	Positive charged surface: 352.752	Negative charged surface: 231.423	Volume: 303.25
Hydrophobic surface: 440.719	Hydrophilic surface: 143.456

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

MMs03140647
PUBCHEM-ZINC04603388