MMsINC Database Search


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MMsINC code: MMs01432263

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O(C(=O)Cc1cc(C)c(cc1)C)CC(=O)c1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1773 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -5.16507	SlogP: 3.75331	Reactive groups: 1

Topological Properties
Globularity: 0.0417068	Sterimol/B1: 3.43028	Sterimol/B2: 3.51977	Sterimol/B3: 4.74443
Sterimol/B4: 4.86274	Sterimol/L: 20.0495

Surface and Volume Properties
Accessible surface: 605.637	Positive charged surface: 349.951	Negative charged surface: 249.986	Volume: 316.875
Hydrophobic surface: 493.996	Hydrophilic surface: 111.641

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.