MMsINC Database Search


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MMsINC code: MMs00020681

Type: Neutral
Formula: C₉H₁₃NO

SMILES:

OCCc1ncc(cc1)CC

InChI:

InChI=1/C9H13NO/c1-2-8-3-4-9(5-6-11)10-7-8/h3-4,7,11H,2,5-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7745 kcal/mol

Physical Properties
Molecular Weight: 151.209 g/mol	logS: -0.78784	SlogP: 1.17874	Reactive groups: 0

Topological Properties
Globularity: 0.0630203	Sterimol/B1: 2.56242	Sterimol/B2: 3.42728	Sterimol/B3: 3.48594
Sterimol/B4: 4.0306	Sterimol/L: 13.0422

Surface and Volume Properties
Accessible surface: 370.739	Positive charged surface: 270.731	Negative charged surface: 100.007	Volume: 164.625
Hydrophobic surface: 287.241	Hydrophilic surface: 83.498

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.