MMsINC Database Search


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MMsINC code: MMs00137188

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O1c2c(ccc(OCC(=O)NCCc3ccccc3)c2)C(=CC1=O)C

InChI:

InChI=1/C20H19NO4/c1-14-11-20(23)25-18-12-16(7-8-17(14)18)24-13-19(22)21-10-9-15-5-3-2-4-6-15/h2-8,11-12H,9-10,13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5665 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -5.15372	SlogP: 2.74657	Reactive groups: 0

Topological Properties
Globularity: 0.0216866	Sterimol/B1: 1.98677	Sterimol/B2: 3.61749	Sterimol/B3: 3.61808
Sterimol/B4: 6.43815	Sterimol/L: 21.0915

Surface and Volume Properties
Accessible surface: 629.291	Positive charged surface: 364.674	Negative charged surface: 264.617	Volume: 325.875
Hydrophobic surface: 499.642	Hydrophilic surface: 129.649

Pharmacophoric Properties
Hydrogen bond donors: 1	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.