MMsINC Database Search


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MMsINC code: MMs00238814

Type: Neutral
Formula: C₂₃H₂₅NO₅

SMILES:

O1CCOc2c1cc(cc2)C(=O)C1CCN(CC1)C(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C23H25NO5/c1-2-27-19-6-3-17(4-7-19)23(26)24-11-9-16(10-12-24)22(25)18-5-8-20-21(15-18)29-14-13-28-20/h3-8,15-16H,2,9-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.699 kcal/mol

Physical Properties
Molecular Weight: 395.455 g/mol	logS: -4.46032	SlogP: 3.5916	Reactive groups: 0

Topological Properties
Globularity: 0.0466173	Sterimol/B1: 2.39677	Sterimol/B2: 3.28876	Sterimol/B3: 4.25489
Sterimol/B4: 8.79348	Sterimol/L: 20.548

Surface and Volume Properties
Accessible surface: 683.972	Positive charged surface: 473.663	Negative charged surface: 210.309	Volume: 375.875
Hydrophobic surface: 572.382	Hydrophilic surface: 111.59

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.