MMsINC Database Search


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MMsINC code: MMs01725018

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

O=C1N(C)C(=O)CC1(C)c1ccccc1

InChI:

InChI=1/C12H13NO2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15/h3-7H,8H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4042 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -1.98089	SlogP: 1.333	Reactive groups: 0

Topological Properties
Globularity: 0.166158	Sterimol/B1: 1.98525	Sterimol/B2: 3.4856	Sterimol/B3: 4.07596
Sterimol/B4: 6.7251	Sterimol/L: 11.5755

Surface and Volume Properties
Accessible surface: 398.746	Positive charged surface: 237.243	Negative charged surface: 161.503	Volume: 200.375
Hydrophobic surface: 315.037	Hydrophilic surface: 83.709

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.