MMsINC Database Search


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MMsINC code: MMs00263657

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O1c2c(OCC1C(NC(=O)c1ccc(OCC=C)cc1)C)cccc2

InChI:

InChI=1/C20H21NO4/c1-3-12-23-16-10-8-15(9-11-16)20(22)21-14(2)19-13-24-17-6-4-5-7-18(17)25-19/h3-11,14,19H,1,12-13H2,2H3,(H,21,22)/t14-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4084 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.44877	SlogP: 3.2097	Reactive groups: 0

Topological Properties
Globularity: 0.0660321	Sterimol/B1: 2.47224	Sterimol/B2: 2.58101	Sterimol/B3: 5.29717
Sterimol/B4: 8.73487	Sterimol/L: 16.931

Surface and Volume Properties
Accessible surface: 632.756	Positive charged surface: 380.647	Negative charged surface: 252.109	Volume: 331.25
Hydrophobic surface: 502.363	Hydrophilic surface: 130.393

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.