MMsINC Database Search


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MMsINC code: MMs03151805

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

O(C(=O)C(=O)NCc1ccc(cc1)C(C)C)CC

InChI:

InChI=1/C14H19NO3/c1-4-18-14(17)13(16)15-9-11-5-7-12(8-6-11)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)=51.6654 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -3.77075	SlogP: 2.2557	Reactive groups: 0

Topological Properties
Globularity: 0.0455545	Sterimol/B1: 3.51471	Sterimol/B2: 3.54228	Sterimol/B3: 3.89224
Sterimol/B4: 4.45447	Sterimol/L: 17.9538

Surface and Volume Properties
Accessible surface: 527.789	Positive charged surface: 351.578	Negative charged surface: 176.211	Volume: 255
Hydrophobic surface: 362.26	Hydrophilic surface: 165.529

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.