MMsINC Database Search


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MMsINC code: MMs01620662

Type: Neutral
Formula: C₂₁H₁₉NO₆

SMILES:

o1c(nc(C(OCC(=O)c2cc(OC)c(OC)cc2)=O)c1C)-c1ccccc1

InChI:

InChI=1/C21H19NO6/c1-13-19(22-20(28-13)14-7-5-4-6-8-14)21(24)27-12-16(23)15-9-10-17(25-2)18(11-15)26-3/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.057 kcal/mol

Physical Properties
Molecular Weight: 381.384 g/mol	logS: -5.93312	SlogP: 3.70692	Reactive groups: 0

Topological Properties
Globularity: 0.0047799	Sterimol/B1: 1.969	Sterimol/B2: 2.37524	Sterimol/B3: 2.51185
Sterimol/B4: 9.94062	Sterimol/L: 21.0606

Surface and Volume Properties
Accessible surface: 685.096	Positive charged surface: 447.261	Negative charged surface: 237.835	Volume: 354.875
Hydrophobic surface: 568.731	Hydrophilic surface: 116.365

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.