MMsINC Database Search


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MMsINC code: MMs00186371

Type: Neutral
Formula: C₁₉H₁₉NO₅

SMILES:

O1c2c(cccc2)C(=O)NC1c1ccc(OCC2OCCOC2)cc1

InChI:

InChI=1/C19H19NO5/c21-18-16-3-1-2-4-17(16)25-19(20-18)13-5-7-14(8-6-13)24-12-15-11-22-9-10-23-15/h1-8,15,19H,9-12H2,(H,20,21)/t15-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4117 kcal/mol

Physical Properties
Molecular Weight: 341.363 g/mol	logS: -3.86336	SlogP: 2.3973	Reactive groups: 0

Topological Properties
Globularity: 0.0844935	Sterimol/B1: 2.56017	Sterimol/B2: 3.82356	Sterimol/B3: 5.08771
Sterimol/B4: 7.62507	Sterimol/L: 15.9118

Surface and Volume Properties
Accessible surface: 590.211	Positive charged surface: 397.633	Negative charged surface: 192.579	Volume: 314.625
Hydrophobic surface: 478.952	Hydrophilic surface: 111.259

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.