MMsINC Database Search


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MMsINC code: MMs00806008

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(C(C)C)c1ccc(cc1OC)C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C19H21NO5/c1-12(2)25-16-10-9-13(11-17(16)23-3)18(21)20-15-8-6-5-7-14(15)19(22)24-4/h5-12H,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.401 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -4.49178	SlogP: 3.5213	Reactive groups: 0

Topological Properties
Globularity: 0.049035	Sterimol/B1: 2.64228	Sterimol/B2: 4.31049	Sterimol/B3: 4.42189
Sterimol/B4: 7.71018	Sterimol/L: 16.8516

Surface and Volume Properties
Accessible surface: 624.885	Positive charged surface: 438.374	Negative charged surface: 186.511	Volume: 332.875
Hydrophobic surface: 512.11	Hydrophilic surface: 112.775

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.