MMsINC Database Search


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MMsINC code: MMs03715083

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

Oc1ccccc1\C=N/C(CC)CO

InChI:

InChI=1/C11H15NO2/c1-2-10(8-13)12-7-9-5-3-4-6-11(9)14/h3-7,10,13-14H,2,8H2,1H3/b12-7-/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.535 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.45025	SlogP: 1.582	Reactive groups: 0

Topological Properties
Globularity: 0.198827	Sterimol/B1: 2.12231	Sterimol/B2: 2.13323	Sterimol/B3: 5.04854
Sterimol/B4: 6.21423	Sterimol/L: 11.0217

Surface and Volume Properties
Accessible surface: 403.697	Positive charged surface: 278.061	Negative charged surface: 125.636	Volume: 197.625
Hydrophobic surface: 271.034	Hydrophilic surface: 132.663

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.