MMsINC Database Search


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MMsINC code: MMs02456946

Type: Neutral
Formula: C₂₀H₂₅NO₇

SMILES:

O(C)c1cc(ccc1OC)CC(=O)C(CCC#N)(C(OCC)=O)C(OCC)=O

InChI:

InChI=1/C20H25NO7/c1-5-27-18(23)20(10-7-11-21,19(24)28-6-2)17(22)13-14-8-9-15(25-3)16(12-14)26-4/h8-9,12H,5-7,10,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6569 kcal/mol

Physical Properties
Molecular Weight: 391.42 g/mol	logS: -3.41488	SlogP: 2.23175	Reactive groups: 1

Topological Properties
Globularity: 0.127412	Sterimol/B1: 2.43212	Sterimol/B2: 5.78625	Sterimol/B3: 5.88105
Sterimol/B4: 7.89258	Sterimol/L: 16.8602

Surface and Volume Properties
Accessible surface: 690.431	Positive charged surface: 485.485	Negative charged surface: 204.946	Volume: 372.625
Hydrophobic surface: 489.132	Hydrophilic surface: 201.299

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.