MMsINC Database Search


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MMsINC code: MMs01085412

Type: Neutral
Formula: C₂₆H₂₁NO₆

SMILES:

O(C(=O)c1cc2c(cc1)C(=O)N(C2=O)c1ccc(cc1)C(OCCCC)=O)c1ccccc1

InChI:

InChI=1/C26H21NO6/c1-2-3-15-32-25(30)17-9-12-19(13-10-17)27-23(28)21-14-11-18(16-22(21)24(27)29)26(31)33-20-7-5-4-6-8-20/h4-14,16H,2-3,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.611 kcal/mol

Physical Properties
Molecular Weight: 443.455 g/mol	logS: -7.29858	SlogP: 4.6633	Reactive groups: 0

Topological Properties
Globularity: 0.011056	Sterimol/B1: 2.03491	Sterimol/B2: 3.60209	Sterimol/B3: 3.64155
Sterimol/B4: 7.66341	Sterimol/L: 25.9332

Surface and Volume Properties
Accessible surface: 762.898	Positive charged surface: 442.486	Negative charged surface: 320.412	Volume: 408.875
Hydrophobic surface: 600.231	Hydrophilic surface: 162.667

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.