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MMsINC code: MMs00996065

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C)c1ccc(NC(=O)C(Cc2ccc(cc2)C)C(C(O)=O)C)cc1

InChI:

InChI=1/C20H23NO4/c1-13-4-6-15(7-5-13)12-18(14(2)20(23)24)19(22)21-16-8-10-17(25-3)11-9-16/h4-11,14,18H,12H2,1-3H3,(H,21,22)(H,23,24)/t14-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7431 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -3.77665	SlogP: 3.52169	Reactive groups: 0

Topological Properties
Globularity: 0.0744019	Sterimol/B1: 3.47416	Sterimol/B2: 3.53505	Sterimol/B3: 4.57164
Sterimol/B4: 5.90348	Sterimol/L: 19.3144

Surface and Volume Properties
Accessible surface: 609.15	Positive charged surface: 389.008	Negative charged surface: 220.142	Volume: 335.375
Hydrophobic surface: 492.683	Hydrophilic surface: 116.467

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00996066
CHEMDIV-ZINC05414074