MMsINC Database Search


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MMsINC code: MMs00798855

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(C)c1ccc(OC)cc1NC(=O)c1ccc(OCC=C)cc1

InChI:

InChI=1/C18H19NO4/c1-4-11-23-14-7-5-13(6-8-14)18(20)19-16-12-15(21-2)9-10-17(16)22-3/h4-10,12H,1,11H2,2-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.589 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.00224	SlogP: 3.5209	Reactive groups: 0

Topological Properties
Globularity: 0.012919	Sterimol/B1: 2.48903	Sterimol/B2: 2.52839	Sterimol/B3: 3.18611
Sterimol/B4: 8.2336	Sterimol/L: 19.2852

Surface and Volume Properties
Accessible surface: 596.331	Positive charged surface: 401.428	Negative charged surface: 194.904	Volume: 304
Hydrophobic surface: 479.871	Hydrophilic surface: 116.46

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.