MMsINC Database Search


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MMsINC code: MMs03212937

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O(C)c1cc(ccc1OC)C(OC)c1nccc2c1cc(OC)c(OC)c2

InChI:

InChI=1/C21H23NO5/c1-23-16-7-6-14(11-17(16)24-2)21(27-5)20-15-12-19(26-4)18(25-3)10-13(15)8-9-22-20/h6-12,21H,1-5H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.645 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -4.24316	SlogP: 4.1005	Reactive groups: 0

Topological Properties
Globularity: 0.239426	Sterimol/B1: 2.13313	Sterimol/B2: 5.734	Sterimol/B3: 6.03565
Sterimol/B4: 7.94721	Sterimol/L: 16.6659

Surface and Volume Properties
Accessible surface: 632.098	Positive charged surface: 523.876	Negative charged surface: 99.064	Volume: 356.625
Hydrophobic surface: 588.654	Hydrophilic surface: 43.444

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.