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MMsINC code: MMs03639587

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O(Cc1ccccc1)C(=O)NC(C1CC1C(O)=O)c1ccccc1

InChI:

InChI=1/C19H19NO4/c21-18(22)16-11-15(16)17(14-9-5-2-6-10-14)20-19(23)24-12-13-7-3-1-4-8-13/h1-10,15-17H,11-12H2,(H,20,23)(H,21,22)/t15-,16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3961 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -3.55499	SlogP: 3.7367	Reactive groups: 0

Topological Properties
Globularity: 0.0986618	Sterimol/B1: 3.24628	Sterimol/B2: 4.30192	Sterimol/B3: 6.3496
Sterimol/B4: 6.71034	Sterimol/L: 15.1709

Surface and Volume Properties
Accessible surface: 615.305	Positive charged surface: 350.46	Negative charged surface: 264.845	Volume: 317.875
Hydrophobic surface: 453.445	Hydrophilic surface: 161.86

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

MMs03639588
PUBCHEM-ZINC06252212