MMsINC Database Search


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MMsINC code: MMs00059560

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)C)cc1)C1CCCCC1

InChI:

InChI=1/C15H19NO3/c1-11(17)16-13-9-7-12(8-10-13)15(18)19-14-5-3-2-4-6-14/h7-10,14H,2-6H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9848 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -3.4472	SlogP: 3.1345	Reactive groups: 0

Topological Properties
Globularity: 0.0353645	Sterimol/B1: 2.52595	Sterimol/B2: 3.06232	Sterimol/B3: 3.3623
Sterimol/B4: 5.22736	Sterimol/L: 17.2073

Surface and Volume Properties
Accessible surface: 524.234	Positive charged surface: 351.347	Negative charged surface: 172.887	Volume: 262.125
Hydrophobic surface: 440.824	Hydrophilic surface: 83.41

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.