MMsINC Database Search


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MMsINC code: MMs03318943

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

Oc1ccccc1\C=N/C(CC)C

InChI:

InChI=1/C11H15NO/c1-3-9(2)12-8-10-6-4-5-7-11(10)13/h4-9,13H,3H2,1-2H3/b12-8-/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1935 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -1.98	SlogP: 2.6096	Reactive groups: 0

Topological Properties
Globularity: 0.204696	Sterimol/B1: 2.14155	Sterimol/B2: 2.44403	Sterimol/B3: 4.99243
Sterimol/B4: 5.84101	Sterimol/L: 10.6199

Surface and Volume Properties
Accessible surface: 395.825	Positive charged surface: 262.677	Negative charged surface: 133.148	Volume: 189.125
Hydrophobic surface: 287.48	Hydrophilic surface: 108.345

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.