MMsINC Database Search


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MMsINC code: MMs00569023

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

OC(=O)CC(NCC(C)C)c1ccccc1

InChI:

InChI=1/C13H19NO2/c1-10(2)9-14-12(8-13(15)16)11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3,(H,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.806 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -1.73389	SlogP: 2.5435	Reactive groups: 0

Topological Properties
Globularity: 0.146569	Sterimol/B1: 2.08796	Sterimol/B2: 3.51326	Sterimol/B3: 4.72606
Sterimol/B4: 6.26867	Sterimol/L: 13.0118

Surface and Volume Properties
Accessible surface: 466.642	Positive charged surface: 303.181	Negative charged surface: 163.461	Volume: 235.875
Hydrophobic surface: 339.727	Hydrophilic surface: 126.915

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.