MMsINC Database Search


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MMsINC code: MMs03715374

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

Oc1ccccc1\C=N\C(O)(CC)C

InChI:

InChI=1/C11H15NO2/c1-3-11(2,14)12-8-9-6-4-5-7-10(9)13/h4-8,13-14H,3H2,1-2H3/b12-8+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1547 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.83342	SlogP: 1.9296	Reactive groups: 0

Topological Properties
Globularity: 0.0600664	Sterimol/B1: 3.34111	Sterimol/B2: 3.4181	Sterimol/B3: 3.45145
Sterimol/B4: 4.34172	Sterimol/L: 13.4251

Surface and Volume Properties
Accessible surface: 415.759	Positive charged surface: 270.142	Negative charged surface: 145.617	Volume: 200.625
Hydrophobic surface: 298.617	Hydrophilic surface: 117.142

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.