MMsINC Database Search


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MMsINC code: MMs02744155

Type: Neutral
Formula: C₂₅H₁₉NO₅

SMILES:

O(C(=O)c1ccc(cc1)-c1ccccc1)c1ccc(cc1OC)\C=C(\C#N)/C(OC)=O

InChI:

InChI=1/C25H19NO5/c1-29-23-15-17(14-21(16-26)24(27)30-2)8-13-22(23)31-25(28)20-11-9-19(10-12-20)18-6-4-3-5-7-18/h3-15H,1-2H3/b21-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.389 kcal/mol

Physical Properties
Molecular Weight: 413.429 g/mol	logS: -7.25021	SlogP: 4.66138	Reactive groups: 0

Topological Properties
Globularity: 0.0459766	Sterimol/B1: 2.1307	Sterimol/B2: 2.17482	Sterimol/B3: 5.6555
Sterimol/B4: 8.75871	Sterimol/L: 22.4917

Surface and Volume Properties
Accessible surface: 718.495	Positive charged surface: 428.167	Negative charged surface: 279.548	Volume: 392
Hydrophobic surface: 589.633	Hydrophilic surface: 128.862

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.