MMsINC Database Search


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MMsINC code: MMs00119908

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

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

InChI:

InChI=1/C12H15NO2/c1-9(14)12(13-10(2)15)8-11-6-4-3-5-7-11/h3-7,12H,8H2,1-2H3,(H,13,15)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7961 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -1.93855	SlogP: 1.32277	Reactive groups: 0

Topological Properties
Globularity: 0.158155	Sterimol/B1: 2.1783	Sterimol/B2: 3.35695	Sterimol/B3: 3.55193
Sterimol/B4: 7.62607	Sterimol/L: 11.5843

Surface and Volume Properties
Accessible surface: 429.987	Positive charged surface: 244.289	Negative charged surface: 185.698	Volume: 213
Hydrophobic surface: 359.445	Hydrophilic surface: 70.542

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.