MMsINC Database Search


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MMsINC code: MMs02902288

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)C

InChI:

InChI=1/C15H21NO3/c1-11(17)13(10-12-8-6-5-7-9-12)16-14(18)19-15(2,3)4/h5-9,13H,10H2,1-4H3,(H,16,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4203 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -2.98964	SlogP: 2.71137	Reactive groups: 0

Topological Properties
Globularity: 0.139137	Sterimol/B1: 2.48226	Sterimol/B2: 3.2133	Sterimol/B3: 3.95087
Sterimol/B4: 9.51599	Sterimol/L: 12.4845

Surface and Volume Properties
Accessible surface: 525.828	Positive charged surface: 320.557	Negative charged surface: 205.271	Volume: 272.75
Hydrophobic surface: 416.276	Hydrophilic surface: 109.552

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.