MMsINC Database Search


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MMsINC code: MMs01525735

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(C)c1ccccc1C(OCC(=O)NCCc1ccc(OC)cc1)=O

InChI:

InChI=1/C19H21NO5/c1-23-15-9-7-14(8-10-15)11-12-20-18(21)13-25-19(22)16-5-3-4-6-17(16)24-2/h3-10H,11-13H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1101 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -3.86931	SlogP: 2.21947	Reactive groups: 0

Topological Properties
Globularity: 0.0231083	Sterimol/B1: 2.72684	Sterimol/B2: 3.89742	Sterimol/B3: 4.68634
Sterimol/B4: 5.60212	Sterimol/L: 21.3867

Surface and Volume Properties
Accessible surface: 658.069	Positive charged surface: 461.846	Negative charged surface: 196.222	Volume: 332.25
Hydrophobic surface: 556.682	Hydrophilic surface: 101.387

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