MMsINC Database Search


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MMsINC code: MMs01703220

Type: Neutral
Formula: C₁₉H₁₉NO₅

SMILES:

O1CCOc2c1cc(cc2)C(OC(C(=O)N(C)C)c1ccccc1)=O

InChI:

InChI=1/C19H19NO5/c1-20(2)18(21)17(13-6-4-3-5-7-13)25-19(22)14-8-9-15-16(12-14)24-11-10-23-15/h3-9,12,17H,10-11H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.93 kcal/mol

Physical Properties
Molecular Weight: 341.363 g/mol	logS: -3.85069	SlogP: 2.5396	Reactive groups: 0

Topological Properties
Globularity: 0.0717482	Sterimol/B1: 2.22792	Sterimol/B2: 2.35624	Sterimol/B3: 4.99447
Sterimol/B4: 8.62293	Sterimol/L: 15.9636

Surface and Volume Properties
Accessible surface: 591.916	Positive charged surface: 408.137	Negative charged surface: 183.778	Volume: 323.625
Hydrophobic surface: 520.833	Hydrophilic surface: 71.083

Pharmacophoric Properties
Hydrogen bond donors: 0	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.