MMsINC Database Search


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MMsINC code: MMs00648811

Type: Neutral
Formula: C₂₄H₂₃NO₅

SMILES:

O(CC(Oc1ccc(cc1)C(=O)Nc1ccc(cc1)C)=O)c1ccccc1OCC

InChI:

InChI=1/C24H23NO5/c1-3-28-21-6-4-5-7-22(21)29-16-23(26)30-20-14-10-18(11-15-20)24(27)25-19-12-8-17(2)9-13-19/h4-15H,3,16H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.197 kcal/mol

Physical Properties
Molecular Weight: 405.45 g/mol	logS: -6.39726	SlogP: 4.63042	Reactive groups: 0

Topological Properties
Globularity: 0.0283012	Sterimol/B1: 2.29278	Sterimol/B2: 3.904	Sterimol/B3: 4.10038
Sterimol/B4: 8.73767	Sterimol/L: 23.4849

Surface and Volume Properties
Accessible surface: 738.618	Positive charged surface: 444.013	Negative charged surface: 294.605	Volume: 391.875
Hydrophobic surface: 631.061	Hydrophilic surface: 107.557

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.