MMsINC Database Search


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MMsINC code: MMs00608342

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\C(=O)NCCc1ccccc1

InChI:

InChI=1/C20H23NO4/c1-23-17-13-16(14-18(24-2)20(17)25-3)9-10-19(22)21-12-11-15-7-5-4-6-8-15/h4-10,13-14H,11-12H2,1-3H3,(H,21,22)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8224 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.01734	SlogP: 3.08447	Reactive groups: 0

Topological Properties
Globularity: 0.0278153	Sterimol/B1: 2.07519	Sterimol/B2: 3.41012	Sterimol/B3: 3.9363
Sterimol/B4: 9.26664	Sterimol/L: 20.7301

Surface and Volume Properties
Accessible surface: 667.418	Positive charged surface: 479.909	Negative charged surface: 187.508	Volume: 342.875
Hydrophobic surface: 593.963	Hydrophilic surface: 73.455

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.