MMsINC Database Search


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MMsINC code: MMs03279682

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

O(C(=O)c1ccccc1NC(=O)CC(C)C)CC

InChI:

InChI=1/C14H19NO3/c1-4-18-14(17)11-7-5-6-8-12(11)15-13(16)9-10(2)3/h5-8,10H,4,9H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5519 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -3.53548	SlogP: 2.8479	Reactive groups: 0

Topological Properties
Globularity: 0.0274177	Sterimol/B1: 2.51016	Sterimol/B2: 2.77769	Sterimol/B3: 3.06042
Sterimol/B4: 7.98934	Sterimol/L: 14.9804

Surface and Volume Properties
Accessible surface: 512.367	Positive charged surface: 348.694	Negative charged surface: 163.673	Volume: 252.875
Hydrophobic surface: 392.176	Hydrophilic surface: 120.191

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.