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MMsINC code: MMs02546720

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O(CC(C)C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(O)=O

InChI:

InChI=1/C20H19NO3/c1-13(2)12-24-15-9-7-14(8-10-15)19-11-17(20(22)23)16-5-3-4-6-18(16)21-19/h3-11,13H,12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3124 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -5.11913	SlogP: 4.6348	Reactive groups: 0

Topological Properties
Globularity: 0.0125367	Sterimol/B1: 2.3874	Sterimol/B2: 3.72512	Sterimol/B3: 4.88481
Sterimol/B4: 5.79407	Sterimol/L: 18.6997

Surface and Volume Properties
Accessible surface: 588.355	Positive charged surface: 349.771	Negative charged surface: 228.022	Volume: 315.75
Hydrophobic surface: 437.113	Hydrophilic surface: 151.242

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02546721
OAKWOOD-ZINC02576187