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MMsINC code: MMs00538485

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(CCC)c1ccc(cc1)C(NC(=O)Cc1ccccc1)CC(O)=O

InChI:

InChI=1/C20H23NO4/c1-2-12-25-17-10-8-16(9-11-17)18(14-20(23)24)21-19(22)13-15-6-4-3-5-7-15/h3-11,18H,2,12-14H2,1H3,(H,21,22)(H,23,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3082 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -3.8175	SlogP: 3.44557	Reactive groups: 0

Topological Properties
Globularity: 0.0549239	Sterimol/B1: 2.44887	Sterimol/B2: 2.74356	Sterimol/B3: 4.76277
Sterimol/B4: 8.69788	Sterimol/L: 20.1436

Surface and Volume Properties
Accessible surface: 646.521	Positive charged surface: 414.63	Negative charged surface: 231.891	Volume: 339.375
Hydrophobic surface: 502.331	Hydrophilic surface: 144.19

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

MMs00538486
CHEMBLOCK-ZINC03623491