MMsINC Database Search


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MMsINC code: MMs00302861

Type: Neutral
Formula: C₉H₁₁NO

SMILES:

O1CCNc2cc(ccc12)C

InChI:

InChI=1/C9H11NO/c1-7-2-3-9-8(6-7)10-4-5-11-9/h2-3,6,10H,4-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9616 kcal/mol

Physical Properties
Molecular Weight: 149.193 g/mol	logS: -1.85448	SlogP: 1.79932	Reactive groups: 0

Topological Properties
Globularity: 0.0430719	Sterimol/B1: 2.85144	Sterimol/B2: 2.9363	Sterimol/B3: 2.94613
Sterimol/B4: 4.96644	Sterimol/L: 10.8967

Surface and Volume Properties
Accessible surface: 345.934	Positive charged surface: 252.65	Negative charged surface: 93.2834	Volume: 153.5
Hydrophobic surface: 298.627	Hydrophilic surface: 47.307

Pharmacophoric Properties
Hydrogen bond donors: 1	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.