MMsINC Database Search


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MMsINC code: MMs00625588

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

O1C(C)(C)C(CC1=O)C(=O)NCCc1ccccc1

InChI:

InChI=1/C15H19NO3/c1-15(2)12(10-13(17)19-15)14(18)16-9-8-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,16,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7381 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -2.44231	SlogP: 1.68697	Reactive groups: 0

Topological Properties
Globularity: 0.0677245	Sterimol/B1: 2.42103	Sterimol/B2: 2.43582	Sterimol/B3: 4.23426
Sterimol/B4: 5.62859	Sterimol/L: 16.2755

Surface and Volume Properties
Accessible surface: 504.481	Positive charged surface: 305.519	Negative charged surface: 198.962	Volume: 260.625
Hydrophobic surface: 373.312	Hydrophilic surface: 131.169

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.