MMsINC Database Search


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MMsINC code: MMs01332715

Type: Neutral
Formula: C₂₅H₂₃NO₅

SMILES:

O(C(=O)c1ccc(NC(=O)COC(=O)C(c2ccccc2)c2ccccc2)cc1)CC

InChI:

InChI=1/C25H23NO5/c1-2-30-24(28)20-13-15-21(16-14-20)26-22(27)17-31-25(29)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-16,23H,2,17H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.325 kcal/mol

Physical Properties
Molecular Weight: 417.461 g/mol	logS: -6.17591	SlogP: 4.1771	Reactive groups: 0

Topological Properties
Globularity: 0.048452	Sterimol/B1: 3.61167	Sterimol/B2: 4.23549	Sterimol/B3: 4.75883
Sterimol/B4: 6.01262	Sterimol/L: 23.0645

Surface and Volume Properties
Accessible surface: 748.526	Positive charged surface: 450.11	Negative charged surface: 298.417	Volume: 402.75
Hydrophobic surface: 614.239	Hydrophilic surface: 134.287

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.