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MMsINC code: MMs01278253

Type: Neutral
Formula: C₁₂H₁₉NO₂

SMILES:

O(CC(NCC(O)c1ccccc1)C)C

InChI:

InChI=1/C12H19NO2/c1-10(9-15-2)13-8-12(14)11-6-4-3-5-7-11/h3-7,10,12-14H,8-9H2,1-2H3/t10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8207 kcal/mol

Physical Properties
Molecular Weight: 209.289 g/mol	logS: -1.39269	SlogP: 1.44	Reactive groups: 0

Topological Properties
Globularity: 0.0696181	Sterimol/B1: 2.00776	Sterimol/B2: 2.70478	Sterimol/B3: 3.88254
Sterimol/B4: 5.59522	Sterimol/L: 15.2167

Surface and Volume Properties
Accessible surface: 464.418	Positive charged surface: 338.115	Negative charged surface: 126.303	Volume: 226.75
Hydrophobic surface: 392.902	Hydrophilic surface: 71.516

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01278254
ENAMINE-ZINC02655090