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MMsINC code: MMs02841852

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(C(C(NC)C)c1ccccc1)C(=O)C

InChI:

InChI=1/C12H17NO2/c1-9(13-3)12(15-10(2)14)11-7-5-4-6-8-11/h4-9,12-13H,1-3H3/t9-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9096 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -1.86812	SlogP: 1.9942	Reactive groups: 0

Topological Properties
Globularity: 0.260786	Sterimol/B1: 1.969	Sterimol/B2: 2.98422	Sterimol/B3: 5.30881
Sterimol/B4: 7.10474	Sterimol/L: 12.2609

Surface and Volume Properties
Accessible surface: 438.826	Positive charged surface: 297.423	Negative charged surface: 141.403	Volume: 218.875
Hydrophobic surface: 371.782	Hydrophilic surface: 67.044

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02841853
PUBCHEM-ZINC01999446