MMsINC Database Search


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MMsINC code: MMs01612552

Type: Neutral
Formula: C₂₁H₂₅NO₆

SMILES:

O(CC)c1cc(NC(=O)COc2ccc(cc2OC)C(=O)C)ccc1OCC

InChI:

InChI=1/C21H25NO6/c1-5-26-18-10-8-16(12-20(18)27-6-2)22-21(24)13-28-17-9-7-15(14(3)23)11-19(17)25-4/h7-12H,5-6,13H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.992 kcal/mol

Physical Properties
Molecular Weight: 387.432 g/mol	logS: -4.54952	SlogP: 3.7127	Reactive groups: 0

Topological Properties
Globularity: 0.0224422	Sterimol/B1: 2.74647	Sterimol/B2: 2.93353	Sterimol/B3: 4.05351
Sterimol/B4: 9.0216	Sterimol/L: 20.3203

Surface and Volume Properties
Accessible surface: 725.884	Positive charged surface: 506.868	Negative charged surface: 219.015	Volume: 374.625
Hydrophobic surface: 563.357	Hydrophilic surface: 162.527

Pharmacophoric Properties
Hydrogen bond donors: 1	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.