MMsINC Database Search


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MMsINC code: MMs00549722

Type: Neutral
Formula: C₂₆H₂₃NO₄

SMILES:

O1c2c(ccc(OC\C(=N\O)\c3ccc(cc3)C)c2)C(C)=C(Cc2ccccc2)C1=O

InChI:

InChI=1/C26H23NO4/c1-17-8-10-20(11-9-17)24(27-29)16-30-21-12-13-22-18(2)23(26(28)31-25(22)15-21)14-19-6-4-3-5-7-19/h3-13,15,29H,14,16H2,1-2H3/b27-24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.05 kcal/mol

Physical Properties
Molecular Weight: 413.473 g/mol	logS: -7.37913	SlogP: 5.18749	Reactive groups: 0

Topological Properties
Globularity: 0.0384919	Sterimol/B1: 2.42346	Sterimol/B2: 4.22287	Sterimol/B3: 4.35652
Sterimol/B4: 7.27727	Sterimol/L: 21.2914

Surface and Volume Properties
Accessible surface: 700.61	Positive charged surface: 399.753	Negative charged surface: 300.857	Volume: 401.625
Hydrophobic surface: 586.905	Hydrophilic surface: 113.705

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.