MMsINC Database Search


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MMsINC code: MMs00895088

Type: Neutral
Formula: C₂₅H₁₉NO₅

SMILES:

O1C(C(=O)Nc2ccc(cc2)C(OC)=O)=C(c2c(cccc2)C1=O)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.349 kcal/mol

Physical Properties
Molecular Weight: 413.429 g/mol	logS: -7.41016	SlogP: 4.16741	Reactive groups: 0

Topological Properties
Globularity: 0.0338208	Sterimol/B1: 2.00995	Sterimol/B2: 3.34465	Sterimol/B3: 3.3799
Sterimol/B4: 11.0868	Sterimol/L: 19.6525

Surface and Volume Properties
Accessible surface: 688.552	Positive charged surface: 424.227	Negative charged surface: 264.325	Volume: 385.75
Hydrophobic surface: 569.722	Hydrophilic surface: 118.83

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.