MMsINC Database Search


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MMsINC code: MMs01565120

Type: Neutral
Formula: C₂₁H₂₅NO₆

SMILES:

O1CCOc2c1cc(cc2)C(OCC(=O)c1cc(n(C(COC)C)c1C)C)=O

InChI:

InChI=1/C21H25NO6/c1-13-9-17(15(3)22(13)14(2)11-25-4)18(23)12-28-21(24)16-5-6-19-20(10-16)27-8-7-26-19/h5-6,9-10,14H,7-8,11-12H2,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.041 kcal/mol

Physical Properties
Molecular Weight: 387.432 g/mol	logS: -3.54932	SlogP: 3.21874	Reactive groups: 0

Topological Properties
Globularity: 0.0262561	Sterimol/B1: 2.32937	Sterimol/B2: 3.76899	Sterimol/B3: 4.48813
Sterimol/B4: 6.68882	Sterimol/L: 22.551

Surface and Volume Properties
Accessible surface: 683.346	Positive charged surface: 482.181	Negative charged surface: 201.165	Volume: 370.75
Hydrophobic surface: 563.434	Hydrophilic surface: 119.912

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.