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MMsINC code: MMs01964772

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

o1cc(c2c1cc(cc2)C)CC(=O)N1CCC(CC1)C(O)=O

InChI:

InChI=1/C17H19NO4/c1-11-2-3-14-13(10-22-15(14)8-11)9-16(19)18-6-4-12(5-7-18)17(20)21/h2-3,8,10,12H,4-7,9H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1264 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -3.71044	SlogP: 2.60689	Reactive groups: 0

Topological Properties
Globularity: 0.0717361	Sterimol/B1: 2.4796	Sterimol/B2: 3.60723	Sterimol/B3: 3.8106
Sterimol/B4: 7.04553	Sterimol/L: 16.1943

Surface and Volume Properties
Accessible surface: 545.278	Positive charged surface: 347.593	Negative charged surface: 194.618	Volume: 286.875
Hydrophobic surface: 418.277	Hydrophilic surface: 127.001

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01964773
IBS-ZINC06669428