MMsINC Database Search


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MMsINC code: MMs03253316

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

O=C(CNC(C(=O)C)(C)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2031 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -2.44986	SlogP: 1.8265	Reactive groups: 0

Topological Properties
Globularity: 0.0661443	Sterimol/B1: 2.24107	Sterimol/B2: 3.29297	Sterimol/B3: 3.89197
Sterimol/B4: 5.46808	Sterimol/L: 14.0574

Surface and Volume Properties
Accessible surface: 452.182	Positive charged surface: 257.45	Negative charged surface: 194.732	Volume: 228.375
Hydrophobic surface: 347.056	Hydrophilic surface: 105.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.