MMsINC Database Search


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MMsINC code: MMs01873037

Type: Neutral
Formula: C₂₂H₁₉NO₅

SMILES:

o1c2nc3c(cccc3)c(OC)c2cc1C(O)(COC(=O)c1ccccc1)C

InChI:

InChI=1/C22H19NO5/c1-22(25,13-27-21(24)14-8-4-3-5-9-14)18-12-16-19(26-2)15-10-6-7-11-17(15)23-20(16)28-18/h3-12,25H,13H2,1-2H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.584 kcal/mol

Physical Properties
Molecular Weight: 377.396 g/mol	logS: -6.66085	SlogP: 4.3656	Reactive groups: 0

Topological Properties
Globularity: 0.0334002	Sterimol/B1: 2.04581	Sterimol/B2: 4.09355	Sterimol/B3: 5.21307
Sterimol/B4: 6.21413	Sterimol/L: 20.5984

Surface and Volume Properties
Accessible surface: 644.91	Positive charged surface: 393.089	Negative charged surface: 242.117	Volume: 356.375
Hydrophobic surface: 500.728	Hydrophilic surface: 144.182

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.