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MMsINC code: MMs00832433

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O(C)c1ccc(-n2c(ccc2CCC(O)=O)-c2ccccc2)cc1

InChI:

InChI=1/C20H19NO3/c1-24-18-11-7-16(8-12-18)21-17(10-14-20(22)23)9-13-19(21)15-5-3-2-4-6-15/h2-9,11-13H,10,14H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7547 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -4.05724	SlogP: 4.17007	Reactive groups: 0

Topological Properties
Globularity: 0.113591	Sterimol/B1: 2.5119	Sterimol/B2: 3.23989	Sterimol/B3: 4.26802
Sterimol/B4: 10.6986	Sterimol/L: 15.1154

Surface and Volume Properties
Accessible surface: 572.402	Positive charged surface: 359.958	Negative charged surface: 212.444	Volume: 317.25
Hydrophobic surface: 459.132	Hydrophilic surface: 113.27

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

MMs00832434
CHEMDIV-ZINC00095938