MMsINC Database Search


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MMsINC code: MMs02263360

Type: Neutral
Formula: C₁₅H₂₃NO₂

SMILES:

O(C(C)(C)C)C(=O)C(CNCc1ccccc1)C

InChI:

InChI=1/C15H23NO2/c1-12(14(17)18-15(2,3)4)10-16-11-13-8-6-5-7-9-13/h5-9,12,16H,10-11H2,1-4H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2667 kcal/mol

Physical Properties
Molecular Weight: 249.354 g/mol	logS: -2.59887	SlogP: 3.0204	Reactive groups: 0

Topological Properties
Globularity: 0.057073	Sterimol/B1: 1.99626	Sterimol/B2: 2.9408	Sterimol/B3: 4.07651
Sterimol/B4: 5.46002	Sterimol/L: 17.0749

Surface and Volume Properties
Accessible surface: 535.181	Positive charged surface: 358.065	Negative charged surface: 177.116	Volume: 270.625
Hydrophobic surface: 437.407	Hydrophilic surface: 97.774

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

MMs02263361
NCID-ZINC01613184