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MMsINC code: MMs01073950

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(CC(=O)Nc1cc(ccc1)C(O)=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C17H17NO4/c1-11-6-7-15(8-12(11)2)22-10-16(19)18-14-5-3-4-13(9-14)17(20)21/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5543 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -4.34893	SlogP: 3.01914	Reactive groups: 0

Topological Properties
Globularity: 0.0157989	Sterimol/B1: 2.30808	Sterimol/B2: 3.46006	Sterimol/B3: 3.81521
Sterimol/B4: 5.23784	Sterimol/L: 17.3038

Surface and Volume Properties
Accessible surface: 570.828	Positive charged surface: 334.734	Negative charged surface: 236.094	Volume: 285.75
Hydrophobic surface: 418.863	Hydrophilic surface: 151.965

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01073951
CHEMSTAR-ZINC00240949