MMsINC Database Search


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MMsINC code: MMs02868447

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

Oc1ccc(NC(=O)C(CCCC)CC)cc1

InChI:

InChI=1/C14H21NO2/c1-3-5-6-11(4-2)14(17)15-12-7-9-13(16)10-8-12/h7-11,16H,3-6H2,1-2H3,(H,15,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4066 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -3.6968	SlogP: 3.5471	Reactive groups: 0

Topological Properties
Globularity: 0.0817416	Sterimol/B1: 2.90533	Sterimol/B2: 3.08884	Sterimol/B3: 4.2874
Sterimol/B4: 4.67164	Sterimol/L: 16.4596

Surface and Volume Properties
Accessible surface: 504.597	Positive charged surface: 342.046	Negative charged surface: 162.552	Volume: 249.125
Hydrophobic surface: 379.986	Hydrophilic surface: 124.611

Pharmacophoric Properties
Hydrogen bond donors: 2	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.