MMsINC Database Search


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MMsINC code: MMs00832445

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=N\c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C19H21NO5/c1-5-25-19(21)14-6-8-15(9-7-14)20-12-13-10-16(22-2)18(24-4)17(11-13)23-3/h6-12H,5H2,1-4H3/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.537 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -4.1697	SlogP: 3.6397	Reactive groups: 0

Topological Properties
Globularity: 0.0288102	Sterimol/B1: 2.5291	Sterimol/B2: 4.15491	Sterimol/B3: 4.5364
Sterimol/B4: 7.20809	Sterimol/L: 20.336

Surface and Volume Properties
Accessible surface: 653.038	Positive charged surface: 498.12	Negative charged surface: 154.917	Volume: 335.875
Hydrophobic surface: 554.58	Hydrophilic surface: 98.458

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.