MMsINC Database Search


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MMsINC code: MMs00505781

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

O(C)c1ccc(cc1)C1(CCCC1)C(=O)N

InChI:

InChI=1/C13H17NO2/c1-16-11-6-4-10(5-7-11)13(12(14)15)8-2-3-9-13/h4-7H,2-3,8-9H2,1H3,(H2,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8987 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -3.08079	SlogP: 1.9923	Reactive groups: 0

Topological Properties
Globularity: 0.109672	Sterimol/B1: 3.3876	Sterimol/B2: 3.56307	Sterimol/B3: 4.1301
Sterimol/B4: 5.01894	Sterimol/L: 13.117

Surface and Volume Properties
Accessible surface: 424.83	Positive charged surface: 302.435	Negative charged surface: 122.395	Volume: 220.5
Hydrophobic surface: 335.332	Hydrophilic surface: 89.498

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.