MMsINC Database Search


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MMsINC code: MMs01338607

Type: Neutral
Formula: C₂₅H₂₁NO₆

SMILES:

O(C(=O)C)c1ccc(cc1)-c1ccc(cc1)C(OCC(=O)Nc1cc(ccc1)C(=O)C)=O

InChI:

InChI=1/C25H21NO6/c1-16(27)21-4-3-5-22(14-21)26-24(29)15-31-25(30)20-8-6-18(7-9-20)19-10-12-23(13-11-19)32-17(2)28/h3-14H,15H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.763 kcal/mol

Physical Properties
Molecular Weight: 431.444 g/mol	logS: -6.85521	SlogP: 4.277	Reactive groups: 0

Topological Properties
Globularity: 0.0112336	Sterimol/B1: 2.37828	Sterimol/B2: 2.4753	Sterimol/B3: 4.06904
Sterimol/B4: 9.36976	Sterimol/L: 23.4647

Surface and Volume Properties
Accessible surface: 749.998	Positive charged surface: 403.488	Negative charged surface: 336.227	Volume: 405.375
Hydrophobic surface: 582.31	Hydrophilic surface: 167.688

Pharmacophoric Properties
Hydrogen bond donors: 1	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.