MMsINC Database Search


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MMsINC code: MMs00499236

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O1C(C(NC(=O)c2ccc(OC)cc2)COC1(C)C)c1ccccc1

InChI:

InChI=1/C20H23NO4/c1-20(2)24-13-17(18(25-20)14-7-5-4-6-8-14)21-19(22)15-9-11-16(23-3)12-10-15/h4-12,17-18H,13H2,1-3H3,(H,21,22)/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8241 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.49379	SlogP: 3.4133	Reactive groups: 0

Topological Properties
Globularity: 0.193933	Sterimol/B1: 2.22129	Sterimol/B2: 2.49809	Sterimol/B3: 6.80312
Sterimol/B4: 9.19842	Sterimol/L: 15.4163

Surface and Volume Properties
Accessible surface: 599.114	Positive charged surface: 389.242	Negative charged surface: 209.872	Volume: 336.375
Hydrophobic surface: 512.088	Hydrophilic surface: 87.026

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.