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MMsINC code: MMs00335368

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C)c1cc(ccc1)CC(CC(O)=O)C(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C20H23NO4/c1-13-7-8-14(2)18(9-13)21-20(24)16(12-19(22)23)10-15-5-4-6-17(11-15)25-3/h4-9,11,16H,10,12H2,1-3H3,(H,21,24)(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2378 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -3.73535	SlogP: 3.58411	Reactive groups: 0

Topological Properties
Globularity: 0.0862888	Sterimol/B1: 2.56222	Sterimol/B2: 2.79536	Sterimol/B3: 6.15674
Sterimol/B4: 7.05841	Sterimol/L: 17.3937

Surface and Volume Properties
Accessible surface: 613.823	Positive charged surface: 393.024	Negative charged surface: 220.799	Volume: 334.375
Hydrophobic surface: 512.361	Hydrophilic surface: 101.462

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00335369
ASINEX-ZINC04428054