MMsINC Database Search


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MMsINC code: MMs00119566

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O(CC(=O)Nc1cc(C)c(cc1O)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H19NO3/c1-13-10-17(18(22)11-14(13)2)21-20(23)12-24-19-9-5-7-15-6-3-4-8-16(15)19/h3-11,22H,12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.36 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -5.89546	SlogP: 4.17974	Reactive groups: 0

Topological Properties
Globularity: 0.0158413	Sterimol/B1: 2.552	Sterimol/B2: 2.78344	Sterimol/B3: 3.56212
Sterimol/B4: 7.19988	Sterimol/L: 17.9206

Surface and Volume Properties
Accessible surface: 587.471	Positive charged surface: 349.606	Negative charged surface: 227.568	Volume: 315.5
Hydrophobic surface: 498.909	Hydrophilic surface: 88.562

Pharmacophoric Properties
Hydrogen bond donors: 2	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.