MMsINC Database Search


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MMsINC code: MMs02348698

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(Cc1ccccc1)C(=O)C(NC)C(C)C

InChI:

InChI=1/C13H19NO2/c1-10(2)12(14-3)13(15)16-9-11-7-5-4-6-8-11/h4-8,10,12,14H,9H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4586 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.2643	SlogP: 2.2402	Reactive groups: 0

Topological Properties
Globularity: 0.084876	Sterimol/B1: 2.53939	Sterimol/B2: 3.1192	Sterimol/B3: 4.30144
Sterimol/B4: 6.08789	Sterimol/L: 13.571

Surface and Volume Properties
Accessible surface: 476.13	Positive charged surface: 322.771	Negative charged surface: 153.359	Volume: 234.75
Hydrophobic surface: 395.579	Hydrophilic surface: 80.551

Pharmacophoric Properties
Hydrogen bond donors: 1	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.