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MMsINC code: MMs00045583

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(Cc1ccccc1)C(=O)CNC(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3108 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.51518	SlogP: 2.3843	Reactive groups: 1

Topological Properties
Globularity: 0.0723156	Sterimol/B1: 2.29837	Sterimol/B2: 2.44262	Sterimol/B3: 4.60049
Sterimol/B4: 5.05453	Sterimol/L: 15.6994

Surface and Volume Properties
Accessible surface: 487.223	Positive charged surface: 310.2	Negative charged surface: 177.024	Volume: 237.625
Hydrophobic surface: 372.444	Hydrophilic surface: 114.779

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

MMs00045584
APOLLO-ZINC00159897