MMsINC Database Search


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MMsINC code: MMs01483876

Type: Neutral
Formula: C₂₂H₁₉NO₅

SMILES:

O(C)c1cc(NC(=O)C(OC(=O)c2ccccc2O)c2ccccc2)ccc1

InChI:

InChI=1/C22H19NO5/c1-27-17-11-7-10-16(14-17)23-21(25)20(15-8-3-2-4-9-15)28-22(26)18-12-5-6-13-19(18)24/h2-14,20,24H,1H3,(H,23,25)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.367 kcal/mol

Physical Properties
Molecular Weight: 377.396 g/mol	logS: -5.21937	SlogP: 4.0331	Reactive groups: 0

Topological Properties
Globularity: 0.0724425	Sterimol/B1: 4.00527	Sterimol/B2: 4.43101	Sterimol/B3: 4.47261
Sterimol/B4: 7.63039	Sterimol/L: 18.925

Surface and Volume Properties
Accessible surface: 660.954	Positive charged surface: 395.957	Negative charged surface: 264.997	Volume: 356.25
Hydrophobic surface: 553.71	Hydrophilic surface: 107.244

Pharmacophoric Properties
Hydrogen bond donors: 2	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.