MMsINC Database Search


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MMsINC code: MMs03399368

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

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

InChI:

InChI=1/C14H21NO2/c1-3-4-5-6-11-17-14-9-7-13(8-10-14)15-12(2)16/h7-10H,3-6,11H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7215 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -3.71935	SlogP: 3.6041	Reactive groups: 0

Topological Properties
Globularity: 0.0144552	Sterimol/B1: 2.56502	Sterimol/B2: 2.62343	Sterimol/B3: 3.61296
Sterimol/B4: 4.18614	Sterimol/L: 19.2841

Surface and Volume Properties
Accessible surface: 521.433	Positive charged surface: 364.888	Negative charged surface: 156.545	Volume: 253.75
Hydrophobic surface: 440.645	Hydrophilic surface: 80.788

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.