MMsINC Database Search


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MMsINC code: MMs02225030

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O(C)c1cc(Cc2nccc3c2cc(OC)c(OC)c3)c(cc1OC)CO

InChI:

InChI=1/C21H23NO5/c1-24-18-8-13-5-6-22-17(16(13)11-21(18)27-4)7-14-9-19(25-2)20(26-3)10-15(14)12-23/h5-6,8-11,23H,7,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.89 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -3.93301	SlogP: 3.61867	Reactive groups: 0

Topological Properties
Globularity: 0.14192	Sterimol/B1: 2.40029	Sterimol/B2: 5.62332	Sterimol/B3: 5.90876
Sterimol/B4: 6.29781	Sterimol/L: 16.129

Surface and Volume Properties
Accessible surface: 606.66	Positive charged surface: 490.558	Negative charged surface: 107.55	Volume: 354.75
Hydrophobic surface: 512.782	Hydrophilic surface: 93.878

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.