MMsINC Database Search


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MMsINC code: MMs00895110

Type: Neutral
Formula: C₂₅H₁₉NO₅

SMILES:

O1C(C(=O)Nc2ccc(cc2)C(OCC)=O)=C(c2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C25H19NO5/c1-2-30-24(28)17-12-14-18(15-13-17)26-23(27)22-21(16-8-4-3-5-9-16)19-10-6-7-11-20(19)25(29)31-22/h3-15H,2H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.844 kcal/mol

Physical Properties
Molecular Weight: 413.429 g/mol	logS: -7.26345	SlogP: 4.24909	Reactive groups: 0

Topological Properties
Globularity: 0.0304694	Sterimol/B1: 3.0519	Sterimol/B2: 3.82405	Sterimol/B3: 4.92802
Sterimol/B4: 7.20751	Sterimol/L: 21.0055

Surface and Volume Properties
Accessible surface: 694.706	Positive charged surface: 412.244	Negative charged surface: 282.462	Volume: 385.125
Hydrophobic surface: 553.787	Hydrophilic surface: 140.919

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

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Ions/Tautomers related molecules: no related molecules available.