MMsINC Database Search


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MMsINC code: MMs03319097

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O\N=C(\C(CC)c1ccccc1)/C

InChI:

InChI=1/C11H15NO/c1-3-11(9(2)12-13)10-7-5-4-6-8-10/h4-8,11,13H,3H2,1-2H3/b12-9-/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1873 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -2.29083	SlogP: 3.0303	Reactive groups: 0

Topological Properties
Globularity: 0.366024	Sterimol/B1: 2.3611	Sterimol/B2: 3.04375	Sterimol/B3: 4.73221
Sterimol/B4: 7.17131	Sterimol/L: 10.848

Surface and Volume Properties
Accessible surface: 388.803	Positive charged surface: 252.714	Negative charged surface: 136.088	Volume: 193
Hydrophobic surface: 303.001	Hydrophilic surface: 85.802

Pharmacophoric Properties
Hydrogen bond donors: 1	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.