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MMsINC code: MMs01084095

Type: Neutral
Formula: C₂₅H₂₃NO₄

SMILES:

O(C(=O)c1ccccc1)C(C(NCc1ccccc1)COC(=O)c1ccccc1)=C

InChI:

InChI=1/C25H23NO4/c1-19(30-25(28)22-15-9-4-10-16-22)23(26-17-20-11-5-2-6-12-20)18-29-24(27)21-13-7-3-8-14-21/h2-16,23,26H,1,17-18H2/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.833 kcal/mol

Physical Properties
Molecular Weight: 401.462 g/mol	logS: -5.94777	SlogP: 4.6389	Reactive groups: 1

Topological Properties
Globularity: 0.217153	Sterimol/B1: 2.1132	Sterimol/B2: 5.94686	Sterimol/B3: 7.58564
Sterimol/B4: 8.29303	Sterimol/L: 16.3855

Surface and Volume Properties
Accessible surface: 700.264	Positive charged surface: 390.971	Negative charged surface: 309.293	Volume: 402.125
Hydrophobic surface: 614.137	Hydrophilic surface: 86.127

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01084096
CHEMSTAR-ZINC03146403