MMsINC Database Search


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MMsINC code: MMs02147207

Type: Neutral
Formula: C₁₁H₁₁NO

SMILES:

O=C1Nc2c3C1CCCc3ccc2

InChI:

InChI=1/C11H11NO/c13-11-8-5-1-3-7-4-2-6-9(12-11)10(7)8/h2,4,6,8H,1,3,5H2,(H,12,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7334 kcal/mol

Physical Properties
Molecular Weight: 173.215 g/mol	logS: -2.85971	SlogP: 2.05857	Reactive groups: 0

Topological Properties
Globularity: 0.110725	Sterimol/B1: 2.87173	Sterimol/B2: 3.22855	Sterimol/B3: 3.36219
Sterimol/B4: 6.15619	Sterimol/L: 9.62523

Surface and Volume Properties
Accessible surface: 354.163	Positive charged surface: 229.89	Negative charged surface: 124.273	Volume: 168.25
Hydrophobic surface: 275.708	Hydrophilic surface: 78.455

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