MMsINC Database Search


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MMsINC code: MMs00125648

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

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

InChI:

InChI=1/C14H19NO2/c1-4-5-10(2)14(17)15-13-8-6-12(7-9-13)11(3)16/h6-10H,4-5H2,1-3H3,(H,15,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1636 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -3.34058	SlogP: 3.2639	Reactive groups: 0

Topological Properties
Globularity: 0.0241343	Sterimol/B1: 2.41845	Sterimol/B2: 2.63526	Sterimol/B3: 3.19298
Sterimol/B4: 5.89398	Sterimol/L: 16.2585

Surface and Volume Properties
Accessible surface: 495.842	Positive charged surface: 311.665	Negative charged surface: 184.178	Volume: 244.875
Hydrophobic surface: 380.11	Hydrophilic surface: 115.732

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.