MMsINC Database Search


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MMsINC code: MMs02334534

Type: Neutral
Formula: C₈H₁₈O₂

SMILES:

OC(CC(CC)CO)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8669 kcal/mol

Physical Properties
Molecular Weight: 146.23 g/mol	logS: -0.83497	SlogP: 1.1659	Reactive groups: 0

Topological Properties
Globularity: 0.112116	Sterimol/B1: 2.51698	Sterimol/B2: 3.15154	Sterimol/B3: 3.2388
Sterimol/B4: 5.41407	Sterimol/L: 11.7404

Surface and Volume Properties
Accessible surface: 362.595	Positive charged surface: 284.227	Negative charged surface: 78.3684	Volume: 168.625
Hydrophobic surface: 244.381	Hydrophilic surface: 118.214

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.