MMsINC Database Search


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MMsINC code: MMs01601461

Type: Neutral
Formula: C₂₁H₂₇NO₆

SMILES:

O(C)c1ccc(OC)cc1C(OCC(=O)c1cc(n(CCCOC)c1C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8092 kcal/mol

Physical Properties
Molecular Weight: 389.448 g/mol	logS: -3.27504	SlogP: 3.46474	Reactive groups: 0

Topological Properties
Globularity: 0.0203309	Sterimol/B1: 2.67847	Sterimol/B2: 2.9062	Sterimol/B3: 4.44184
Sterimol/B4: 9.17048	Sterimol/L: 20.8324

Surface and Volume Properties
Accessible surface: 718.398	Positive charged surface: 543.486	Negative charged surface: 174.911	Volume: 384.75
Hydrophobic surface: 624.597	Hydrophilic surface: 93.801

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.