MMsINC Database Search


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MMsINC code: MMs00971295

Type: Neutral
Formula: C₂₅H₁₉NO₅

SMILES:

O1c2c(OC1)cc1N(C=C(C(=O)c3ccccc3)C(=O)c1c2)Cc1ccc(OC)cc1

InChI:

InChI=1/C25H19NO5/c1-29-18-9-7-16(8-10-18)13-26-14-20(24(27)17-5-3-2-4-6-17)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)=142.984 kcal/mol

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

Topological Properties
Globularity: 0.0730256	Sterimol/B1: 2.01784	Sterimol/B2: 2.45146	Sterimol/B3: 5.10188
Sterimol/B4: 11.7231	Sterimol/L: 17.5006

Surface and Volume Properties
Accessible surface: 663.439	Positive charged surface: 403.487	Negative charged surface: 259.952	Volume: 382
Hydrophobic surface: 528.81	Hydrophilic surface: 134.629

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.