MMsINC Database Search


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MMsINC code: MMs00143324

Type: Neutral
Formula: C₂₅H₂₁NO₅

SMILES:

O(c1ccc(N2C(=O)c3c(ccc(c3)C(OCC(C)C)=O)C2=O)cc1)c1ccccc1

InChI:

InChI=1/C25H21NO5/c1-16(2)15-30-25(29)17-8-13-21-22(14-17)24(28)26(23(21)27)18-9-11-20(12-10-18)31-19-6-4-3-5-7-19/h3-14,16H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.221 kcal/mol

Physical Properties
Molecular Weight: 415.445 g/mol	logS: -6.65378	SlogP: 5.0923	Reactive groups: 0

Topological Properties
Globularity: 0.0248587	Sterimol/B1: 2.37152	Sterimol/B2: 3.18254	Sterimol/B3: 5.08058
Sterimol/B4: 5.20672	Sterimol/L: 24.0368

Surface and Volume Properties
Accessible surface: 709.05	Positive charged surface: 412.305	Negative charged surface: 296.746	Volume: 390.625
Hydrophobic surface: 561.579	Hydrophilic surface: 147.471

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.