MMsINC Database Search


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MMsINC code: MMs01396458

Type: Neutral
Formula: C₂₁H₂₅NO₆

SMILES:

O(CC)c1cc(ccc1OCC)CCNC(=O)COC(=O)c1ccccc1O

InChI:

InChI=1/C21H25NO6/c1-3-26-18-10-9-15(13-19(18)27-4-2)11-12-22-20(24)14-28-21(25)16-7-5-6-8-17(16)23/h5-10,13,23H,3-4,11-12,14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.655 kcal/mol

Physical Properties
Molecular Weight: 387.432 g/mol	logS: -4.16178	SlogP: 2.70527	Reactive groups: 0

Topological Properties
Globularity: 0.0595863	Sterimol/B1: 2.50107	Sterimol/B2: 3.68728	Sterimol/B3: 5.42924
Sterimol/B4: 8.63753	Sterimol/L: 22.2597

Surface and Volume Properties
Accessible surface: 733.684	Positive charged surface: 498.963	Negative charged surface: 234.721	Volume: 375.875
Hydrophobic surface: 545.668	Hydrophilic surface: 188.016

Pharmacophoric Properties
Hydrogen bond donors: 2	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.