MMsINC Database Search


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MMsINC code: MMs01791176

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

O1c2c3CN(COc3ccc2C2=C(CCC2)C1=O)c1cc(OC)ccc1

InChI:

InChI=1/C21H19NO4/c1-24-14-5-2-4-13(10-14)22-11-18-19(25-12-22)9-8-16-15-6-3-7-17(15)21(23)26-20(16)18/h2,4-5,8-10H,3,6-7,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.526 kcal/mol

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -5.18194	SlogP: 4.1746	Reactive groups: 0

Topological Properties
Globularity: 0.0146848	Sterimol/B1: 2.40433	Sterimol/B2: 3.35656	Sterimol/B3: 4.81421
Sterimol/B4: 5.48259	Sterimol/L: 19.1573

Surface and Volume Properties
Accessible surface: 584.015	Positive charged surface: 397.632	Negative charged surface: 186.383	Volume: 324.25
Hydrophobic surface: 489.648	Hydrophilic surface: 94.367

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.