MMsINC Database Search


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MMsINC code: MMs03317030

Type: Neutral
Formula: C₉H₁₅NO

SMILES:

O(C(n1cccc1C)C)CC

InChI:

InChI=1/C9H15NO/c1-4-11-9(3)10-7-5-6-8(10)2/h5-7,9H,4H2,1-3H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.241 kcal/mol

Physical Properties
Molecular Weight: 153.225 g/mol	logS: -0.71329	SlogP: 2.44702	Reactive groups: 0

Topological Properties
Globularity: 0.153232	Sterimol/B1: 2.85351	Sterimol/B2: 3.93634	Sterimol/B3: 4.29892
Sterimol/B4: 4.33034	Sterimol/L: 11.6177

Surface and Volume Properties
Accessible surface: 379.917	Positive charged surface: 254.216	Negative charged surface: 125.701	Volume: 174.625
Hydrophobic surface: 314.71	Hydrophilic surface: 65.207

Pharmacophoric Properties
Hydrogen bond donors: 0	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.