MMsINC Database Search


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MMsINC code: MMs00971283

Type: Neutral
Formula: C₂₅H₁₉NO₅

SMILES:

O1c2c(OC1)cc1N(C=C(C(=O)c3ccccc3)C(=O)c1c2)Cc1cc(OC)ccc1

InChI:

InChI=1/C25H19NO5/c1-29-18-9-5-6-16(10-18)13-26-14-20(24(27)17-7-3-2-4-8-17)25(28)19-11-22-23(12-21(19)26)31-15-30-22/h2-12,14H,13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.196 kcal/mol

Physical Properties
Molecular Weight: 413.429 g/mol	logS: -5.92083	SlogP: 4.66	Reactive groups: 1

Topological Properties
Globularity: 0.0722788	Sterimol/B1: 2.56484	Sterimol/B2: 2.6502	Sterimol/B3: 4.84048
Sterimol/B4: 12.446	Sterimol/L: 16.613

Surface and Volume Properties
Accessible surface: 665.61	Positive charged surface: 406.576	Negative charged surface: 259.035	Volume: 383.5
Hydrophobic surface: 530.067	Hydrophilic surface: 135.543

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.