MMsINC Database Search


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MMsINC code: MMs03091504

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)c1ccccc1NC(=O)C

InChI:

InChI=1/C19H19NO4/c1-13(21)20-16-7-5-4-6-15(16)17(22)10-8-14-9-11-18(23-2)19(12-14)24-3/h4-12H,1-3H3,(H,20,21)/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.958 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.27372	SlogP: 3.5583	Reactive groups: 1

Topological Properties
Globularity: 0.00760522	Sterimol/B1: 2.33231	Sterimol/B2: 2.56646	Sterimol/B3: 2.68956
Sterimol/B4: 8.45021	Sterimol/L: 17.313

Surface and Volume Properties
Accessible surface: 602.312	Positive charged surface: 394.395	Negative charged surface: 207.917	Volume: 319.375
Hydrophobic surface: 518.201	Hydrophilic surface: 84.111

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.