MMsINC Database Search


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MMsINC code: MMs01599169

Type: Neutral
Formula: C₂₂H₂₇NO₆

SMILES:

O(CC)c1cc(ccc1OC)C(OCC(=O)N(Cc1ccc(OCC)cc1)C)=O

InChI:

InChI=1/C22H27NO6/c1-5-27-18-10-7-16(8-11-18)14-23(3)21(24)15-29-22(25)17-9-12-19(26-4)20(13-17)28-6-2/h7-13H,5-6,14-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.814 kcal/mol

Physical Properties
Molecular Weight: 401.459 g/mol	logS: -4.40665	SlogP: 3.5744	Reactive groups: 0

Topological Properties
Globularity: 0.0833957	Sterimol/B1: 2.15908	Sterimol/B2: 3.2886	Sterimol/B3: 7.03333
Sterimol/B4: 7.86695	Sterimol/L: 21.2421

Surface and Volume Properties
Accessible surface: 743.541	Positive charged surface: 537.382	Negative charged surface: 206.159	Volume: 394.625
Hydrophobic surface: 600.411	Hydrophilic surface: 143.13

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.