MMsINC Database Search


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MMsINC code: MMs03133279

Type: Tautomer
Formula: C₁₂H₁₇NO

SMILES:

Oc1ccccc1/C(=N/CCCC)/C

InChI:

InChI=1/C12H17NO/c1-3-4-9-13-10(2)11-7-5-6-8-12(11)14/h5-8,14H,3-4,9H2,1-2H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8657 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -2.47417	SlogP: 3.0013	Reactive groups: 0

Topological Properties
Globularity: 0.0490032	Sterimol/B1: 2.46955	Sterimol/B2: 3.61953	Sterimol/B3: 4.21643
Sterimol/B4: 4.48932	Sterimol/L: 14.6656

Surface and Volume Properties
Accessible surface: 435.607	Positive charged surface: 296.242	Negative charged surface: 139.365	Volume: 210.5
Hydrophobic surface: 368.602	Hydrophilic surface: 67.005

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03133278
PUBCHEM-ZINC04552230