MMsINC Database Search


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MMsINC code: MMs00604454

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C20H23NO4/c1-14(16-8-6-5-7-9-16)21-19(22)11-10-15-12-17(23-2)20(25-4)18(13-15)24-3/h5-14H,1-4H3,(H,21,22)/b11-10+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2904 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.28308	SlogP: 3.6985	Reactive groups: 0

Topological Properties
Globularity: 0.0398995	Sterimol/B1: 2.21215	Sterimol/B2: 3.0731	Sterimol/B3: 5.25423
Sterimol/B4: 7.72348	Sterimol/L: 18.1115

Surface and Volume Properties
Accessible surface: 652.493	Positive charged surface: 458.022	Negative charged surface: 194.471	Volume: 342.75
Hydrophobic surface: 572.223	Hydrophilic surface: 80.27

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.