MMsINC Database Search


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MMsINC code: MMs02342212

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

Oc1ccccc1\C=N\CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5817 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -2.16801	SlogP: 2.6112	Reactive groups: 0

Topological Properties
Globularity: 0.0475868	Sterimol/B1: 2.48877	Sterimol/B2: 3.49331	Sterimol/B3: 4.23065
Sterimol/B4: 4.29605	Sterimol/L: 14.5694

Surface and Volume Properties
Accessible surface: 421.15	Positive charged surface: 301.435	Negative charged surface: 119.715	Volume: 194.375
Hydrophobic surface: 346.003	Hydrophilic surface: 75.147

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

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Ions/Tautomers related molecules: no related molecules available.