MMsINC Database Search


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MMsINC code: MMs01557119

Type: Neutral
Formula: C₂₂H₂₅NO₇

SMILES:

O(CC)c1cc(ccc1OCC)C(OCC(=O)Nc1ccccc1C(OCC)=O)=O

InChI:

InChI=1/C22H25NO7/c1-4-27-18-12-11-15(13-19(18)28-5-2)21(25)30-14-20(24)23-17-10-8-7-9-16(17)22(26)29-6-3/h7-13H,4-6,14H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.042 kcal/mol

Physical Properties
Molecular Weight: 415.442 g/mol	logS: -5.22716	SlogP: 3.4562	Reactive groups: 0

Topological Properties
Globularity: 0.0201771	Sterimol/B1: 2.64614	Sterimol/B2: 3.16868	Sterimol/B3: 4.07181
Sterimol/B4: 9.07426	Sterimol/L: 21.3855

Surface and Volume Properties
Accessible surface: 762.466	Positive charged surface: 517.985	Negative charged surface: 244.48	Volume: 394.25
Hydrophobic surface: 580.159	Hydrophilic surface: 182.307

Pharmacophoric Properties
Hydrogen bond donors: 1	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.