MMsINC Database Search


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MMsINC code: MMs03003315

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

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

InChI:

InChI=1/C13H17NO2/c1-3-4-5-13(16)14-12-8-6-11(7-9-12)10(2)15/h6-9H,3-5H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1931 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -3.13881	SlogP: 3.0179	Reactive groups: 0

Topological Properties
Globularity: 0.0212422	Sterimol/B1: 2.50507	Sterimol/B2: 2.55161	Sterimol/B3: 3.17645
Sterimol/B4: 5.55133	Sterimol/L: 16.5324

Surface and Volume Properties
Accessible surface: 474.79	Positive charged surface: 309.37	Negative charged surface: 165.42	Volume: 227.25
Hydrophobic surface: 370.445	Hydrophilic surface: 104.345

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.