MMsINC Database Search


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MMsINC code: MMs02327636

Type: Neutral
Formula: C₈H₁₈O₂

SMILES:

OC(CC(O)CC)(CC)C

InChI:

InChI=1/C8H18O2/c1-4-7(9)6-8(3,10)5-2/h7,9-10H,4-6H2,1-3H3/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6224 kcal/mol

Physical Properties
Molecular Weight: 146.23 g/mol	logS: -0.7724	SlogP: 1.3084	Reactive groups: 0

Topological Properties
Globularity: 0.155727	Sterimol/B1: 2.81883	Sterimol/B2: 3.16784	Sterimol/B3: 3.61172
Sterimol/B4: 4.59801	Sterimol/L: 11.1567

Surface and Volume Properties
Accessible surface: 356.401	Positive charged surface: 256.465	Negative charged surface: 99.9357	Volume: 166.25
Hydrophobic surface: 238.955	Hydrophilic surface: 117.446

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.