MMsINC Database Search


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MMsINC code: MMs02841305

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(C(C)C)C(=O)NCCc1ccccc1

InChI:

InChI=1/C12H17NO2/c1-10(2)15-12(14)13-9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.9589 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.32372	SlogP: 2.36367	Reactive groups: 0

Topological Properties
Globularity: 0.045453	Sterimol/B1: 2.36866	Sterimol/B2: 2.67918	Sterimol/B3: 3.73808
Sterimol/B4: 5.04528	Sterimol/L: 15.6905

Surface and Volume Properties
Accessible surface: 473.616	Positive charged surface: 307.958	Negative charged surface: 165.658	Volume: 219.5
Hydrophobic surface: 367.295	Hydrophilic surface: 106.321

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