MMsINC Database Search


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MMsINC code: MMs02764961

Type: Neutral
Formula: C₂₆H₂₃NO₄

SMILES:

O=C1N(CC(C1)C(OCc1ccc(cc1)C(=O)c1ccccc1)=O)c1ccc(cc1)C

InChI:

InChI=1/C26H23NO4/c1-18-7-13-23(14-8-18)27-16-22(15-24(27)28)26(30)31-17-19-9-11-21(12-10-19)25(29)20-5-3-2-4-6-20/h2-14,22H,15-17H2,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.619 kcal/mol

Physical Properties
Molecular Weight: 413.473 g/mol	logS: -5.99102	SlogP: 4.58872	Reactive groups: 0

Topological Properties
Globularity: 0.0269651	Sterimol/B1: 3.67114	Sterimol/B2: 4.00685	Sterimol/B3: 4.05567
Sterimol/B4: 5.23912	Sterimol/L: 23.604

Surface and Volume Properties
Accessible surface: 731.635	Positive charged surface: 421.067	Negative charged surface: 310.568	Volume: 402.75
Hydrophobic surface: 623.661	Hydrophilic surface: 107.974

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.