MMsINC Database Search


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MMsINC code: MMs02252549

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(CC)c1ccccc1C(=O)NCCC

InChI:

InChI=1/C12H17NO2/c1-3-9-13-12(14)10-7-5-6-8-11(10)15-4-2/h5-8H,3-4,9H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0714 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.43758	SlogP: 2.2251	Reactive groups: 0

Topological Properties
Globularity: 0.0213699	Sterimol/B1: 2.37817	Sterimol/B2: 2.38007	Sterimol/B3: 3.88371
Sterimol/B4: 6.58496	Sterimol/L: 14.0312

Surface and Volume Properties
Accessible surface: 462.344	Positive charged surface: 324.035	Negative charged surface: 138.309	Volume: 218.75
Hydrophobic surface: 380.002	Hydrophilic surface: 82.342

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: no related molecules available.