MMsINC Database Search


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MMsINC code: MMs00555117

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O(C)c1ccc(OC)cc1C(=O)c1ccc(cc1)C(=O)NCC=C

InChI:

InChI=1/C19H19NO4/c1-4-11-20-19(22)14-7-5-13(6-8-14)18(21)16-12-15(23-2)9-10-17(16)24-3/h4-10,12H,1,11H2,2-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6579 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.20081	SlogP: 2.8506	Reactive groups: 0

Topological Properties
Globularity: 0.132992	Sterimol/B1: 2.3529	Sterimol/B2: 2.63143	Sterimol/B3: 7.0085
Sterimol/B4: 7.58711	Sterimol/L: 17.0364

Surface and Volume Properties
Accessible surface: 611.176	Positive charged surface: 401.439	Negative charged surface: 209.737	Volume: 321.25
Hydrophobic surface: 460.991	Hydrophilic surface: 150.185

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.