MMsINC Database Search


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MMsINC code: MMs02379245

Type: Neutral
Formula: C₉H₁₈O₃

SMILES:

O1C(OCC1CCCCO)(C)C

InChI:

InChI=1/C9H18O3/c1-9(2)11-7-8(12-9)5-3-4-6-10/h8,10H,3-7H2,1-2H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1893 kcal/mol

Physical Properties
Molecular Weight: 174.24 g/mol	logS: -1.13781	SlogP: 1.3005	Reactive groups: 0

Topological Properties
Globularity: 0.107465	Sterimol/B1: 2.40367	Sterimol/B2: 2.52411	Sterimol/B3: 4.73509
Sterimol/B4: 5.16533	Sterimol/L: 13.3499

Surface and Volume Properties
Accessible surface: 415.349	Positive charged surface: 324.139	Negative charged surface: 91.2103	Volume: 184.625
Hydrophobic surface: 304.422	Hydrophilic surface: 110.927

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.