MMsINC Database Search


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MMsINC code: MMs02676285

Type: Neutral
Formula: C₁₁H₁₁NO

SMILES:

O=C1N(c2c(C=C1)cccc2)CC

InChI:

InChI=1/C11H11NO/c1-2-12-10-6-4-3-5-9(10)7-8-11(12)13/h3-8H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1558 kcal/mol

Physical Properties
Molecular Weight: 173.215 g/mol	logS: -2.43641	SlogP: 2.0663	Reactive groups: 0

Topological Properties
Globularity: 0.0742594	Sterimol/B1: 2.0723	Sterimol/B2: 3.4136	Sterimol/B3: 3.54197
Sterimol/B4: 6.1416	Sterimol/L: 10.372

Surface and Volume Properties
Accessible surface: 361.316	Positive charged surface: 210.599	Negative charged surface: 150.716	Volume: 175.5
Hydrophobic surface: 303.444	Hydrophilic surface: 57.872

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.