MMsINC Database Search


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MMsINC code: MMs01864126

Type: Neutral
Formula: C₂₁H₁₉NO₆

SMILES:

O1C2=C(C(N(C)C2=O)c2ccc(OC)c(OC)c2OC)C(=O)c2c1cccc2

InChI:

InChI=1/C21H19NO6/c1-22-16(12-9-10-14(25-2)19(27-4)18(12)26-3)15-17(23)11-7-5-6-8-13(11)28-20(15)21(22)24/h5-10,16H,1-4H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.761 kcal/mol

Physical Properties
Molecular Weight: 381.384 g/mol	logS: -4.92464	SlogP: 2.8504	Reactive groups: 1

Topological Properties
Globularity: 0.25454	Sterimol/B1: 2.20705	Sterimol/B2: 4.84597	Sterimol/B3: 5.57449
Sterimol/B4: 9.56813	Sterimol/L: 15.3677

Surface and Volume Properties
Accessible surface: 609.547	Positive charged surface: 453.491	Negative charged surface: 156.056	Volume: 345.75
Hydrophobic surface: 536.548	Hydrophilic surface: 72.999

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.