MMsINC Database Search


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MMsINC code: MMs02854084

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

OC(C(N(C(=O)C)C)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1939 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -1.55705	SlogP: 1.6823	Reactive groups: 0

Topological Properties
Globularity: 0.0932497	Sterimol/B1: 2.36261	Sterimol/B2: 2.39565	Sterimol/B3: 4.6534
Sterimol/B4: 5.2652	Sterimol/L: 13.1814

Surface and Volume Properties
Accessible surface: 425.007	Positive charged surface: 262.402	Negative charged surface: 162.605	Volume: 216.75
Hydrophobic surface: 342.039	Hydrophilic surface: 82.968

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: no related molecules available.