MMsINC Database Search


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MMsINC code: MMs02369493

Type: Neutral
Formula: C₈H₁₈O₂

SMILES:

OCC(CCC(CO)C)C

InChI:

InChI=1/C8H18O2/c1-7(5-9)3-4-8(2)6-10/h7-10H,3-6H2,1-2H3/t7-,8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8813 kcal/mol

Physical Properties
Molecular Weight: 146.23 g/mol	logS: -0.39608	SlogP: 1.0234	Reactive groups: 0

Topological Properties
Globularity: 0.0757671	Sterimol/B1: 2.10271	Sterimol/B2: 2.78102	Sterimol/B3: 3.01658
Sterimol/B4: 5.25308	Sterimol/L: 12.6995

Surface and Volume Properties
Accessible surface: 374.856	Positive charged surface: 298.171	Negative charged surface: 76.6849	Volume: 166.75
Hydrophobic surface: 236.121	Hydrophilic surface: 138.735

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

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.