MMsINC Database Search


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MMsINC code: MMs03171281

Type: Neutral
Formula: C₉H₁₈O₂

SMILES:

OCC1CC(CCC1CO)C

InChI:

InChI=1/C9H18O2/c1-7-2-3-8(5-10)9(4-7)6-11/h7-11H,2-6H2,1H3/t7-,8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0415 kcal/mol

Physical Properties
Molecular Weight: 158.241 g/mol	logS: -1.43616	SlogP: 1.0234	Reactive groups: 0

Topological Properties
Globularity: 0.262804	Sterimol/B1: 2.01898	Sterimol/B2: 4.38538	Sterimol/B3: 4.52845
Sterimol/B4: 4.74517	Sterimol/L: 9.15215

Surface and Volume Properties
Accessible surface: 355.585	Positive charged surface: 286.215	Negative charged surface: 69.3703	Volume: 171
Hydrophobic surface: 239.839	Hydrophilic surface: 115.746

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.