MMsINC Database Search


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MMsINC code: MMs00505855

Type: Neutral
Formula: C₂₅H₂₇NO₅

SMILES:

O(C)c1cc(ccc1)C1C(C(OC)=O)C(=CC(Nc2ccc(cc2)C)=C1C(OC)=O)C

InChI:

InChI=1/C25H27NO5/c1-15-9-11-18(12-10-15)26-20-13-16(2)21(24(27)30-4)22(23(20)25(28)31-5)17-7-6-8-19(14-17)29-3/h6-14,21-22,26H,1-5H3/t21-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.956 kcal/mol

Physical Properties
Molecular Weight: 421.493 g/mol	logS: -5.54841	SlogP: 4.37552	Reactive groups: 0

Topological Properties
Globularity: 0.194535	Sterimol/B1: 3.90262	Sterimol/B2: 5.43371	Sterimol/B3: 5.99292
Sterimol/B4: 6.20283	Sterimol/L: 18.6539

Surface and Volume Properties
Accessible surface: 699.119	Positive charged surface: 516.455	Negative charged surface: 182.664	Volume: 413.75
Hydrophobic surface: 633.373	Hydrophilic surface: 65.746

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.