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MMsINC code: MMs00538529

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(CCC)c1ccc(cc1)C(NC(=O)c1cc(ccc1)C)CC(O)=O

InChI:

InChI=1/C20H23NO4/c1-3-11-25-17-9-7-15(8-10-17)18(13-19(22)23)21-20(24)16-6-4-5-14(2)12-16/h4-10,12,18H,3,11,13H2,1-2H3,(H,21,24)(H,22,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7453 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.22995	SlogP: 3.82512	Reactive groups: 0

Topological Properties
Globularity: 0.0456648	Sterimol/B1: 2.45929	Sterimol/B2: 3.22035	Sterimol/B3: 4.07756
Sterimol/B4: 9.48137	Sterimol/L: 18.9996

Surface and Volume Properties
Accessible surface: 639.309	Positive charged surface: 394.967	Negative charged surface: 244.342	Volume: 338.875
Hydrophobic surface: 495.866	Hydrophilic surface: 143.443

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

MMs00538530
CHEMBLOCK-ZINC03623650