MMsINC Database Search


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MMsINC code: MMs02667417

Type: Neutral
Formula: C₁₂H₁₉NO₂

SMILES:

O(CC(O)NC(C)C)c1cc(ccc1)C

InChI:

InChI=1/C12H19NO2/c1-9(2)13-12(14)8-15-11-6-4-5-10(3)7-11/h4-7,9,12-14H,8H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.485 kcal/mol

Physical Properties
Molecular Weight: 209.289 g/mol	logS: -2.00873	SlogP: 1.69022	Reactive groups: 0

Topological Properties
Globularity: 0.0759903	Sterimol/B1: 2.24605	Sterimol/B2: 3.24026	Sterimol/B3: 4.44626
Sterimol/B4: 5.93114	Sterimol/L: 14.3602

Surface and Volume Properties
Accessible surface: 471.33	Positive charged surface: 312.376	Negative charged surface: 158.954	Volume: 226
Hydrophobic surface: 373.626	Hydrophilic surface: 97.704

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.