MMsINC Database Search


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MMsINC code: MMs01355957

Type: Neutral
Formula: C₂₁H₂₇NO₆

SMILES:

O(C)c1cccc(OC)c1C(OCC(=O)c1cc(n(C(COC)C)c1C)C)=O

InChI:

InChI=1/C21H27NO6/c1-13-10-16(15(3)22(13)14(2)11-25-4)17(23)12-28-21(24)20-18(26-5)8-7-9-19(20)27-6/h7-10,14H,11-12H2,1-6H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.121 kcal/mol

Physical Properties
Molecular Weight: 389.448 g/mol	logS: -3.40048	SlogP: 3.46474	Reactive groups: 0

Topological Properties
Globularity: 0.0606163	Sterimol/B1: 2.3132	Sterimol/B2: 5.37129	Sterimol/B3: 6.4896
Sterimol/B4: 6.65095	Sterimol/L: 20.3041

Surface and Volume Properties
Accessible surface: 709.126	Positive charged surface: 518.865	Negative charged surface: 190.261	Volume: 383.625
Hydrophobic surface: 602.662	Hydrophilic surface: 106.464

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.