MMsINC Database Search


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MMsINC code: MMs02258585

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

O1CCCNC1c1ccccc1

InChI:

InChI=1/C10H13NO/c1-2-5-9(6-3-1)10-11-7-4-8-12-10/h1-3,5-6,10-11H,4,7-8H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.0487 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -1.49936	SlogP: 1.7906	Reactive groups: 0

Topological Properties
Globularity: 0.0869123	Sterimol/B1: 3.20491	Sterimol/B2: 3.34102	Sterimol/B3: 3.51699
Sterimol/B4: 3.91699	Sterimol/L: 11.981

Surface and Volume Properties
Accessible surface: 366.293	Positive charged surface: 249.939	Negative charged surface: 116.354	Volume: 170.25
Hydrophobic surface: 341.387	Hydrophilic surface: 24.906

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.