MMsINC Database Search


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MMsINC code: MMs02140733

Type: Neutral
Formula: C₁₆H₂₁NO₃

SMILES:

OC(=O)CC(CC(=O)NC1Cc2c(C1)cccc2)(C)C

InChI:

InChI=1/C16H21NO3/c1-16(2,10-15(19)20)9-14(18)17-13-7-11-5-3-4-6-12(11)8-13/h3-6,13H,7-10H2,1-2H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0589 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -2.76824	SlogP: 2.16094	Reactive groups: 0

Topological Properties
Globularity: 0.0447559	Sterimol/B1: 2.6615	Sterimol/B2: 3.34309	Sterimol/B3: 3.36531
Sterimol/B4: 5.18408	Sterimol/L: 17.8728

Surface and Volume Properties
Accessible surface: 519.401	Positive charged surface: 340.603	Negative charged surface: 178.799	Volume: 273.75
Hydrophobic surface: 380.083	Hydrophilic surface: 139.318

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02140734
MAYBRIDGE-ZINC00146591