MMsINC Database Search


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MMsINC code: MMs02570436

Type: Neutral
Formula: C₂₂H₂₇NO₄

SMILES:

O(CC(OCCCCC)=O)c1ccc(cc1)C(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C22H27NO4/c1-4-5-6-14-26-21(24)15-27-19-12-10-18(11-13-19)22(25)23-20-9-7-8-16(2)17(20)3/h7-13H,4-6,14-15H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6917 kcal/mol

Physical Properties
Molecular Weight: 369.461 g/mol	logS: -6.00723	SlogP: 4.66794	Reactive groups: 1

Topological Properties
Globularity: 0.00854376	Sterimol/B1: 2.7425	Sterimol/B2: 2.88089	Sterimol/B3: 3.66056
Sterimol/B4: 6.51832	Sterimol/L: 24.1971

Surface and Volume Properties
Accessible surface: 711.32	Positive charged surface: 462.444	Negative charged surface: 248.875	Volume: 376.5
Hydrophobic surface: 606.989	Hydrophilic surface: 104.331

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.