MMsINC Database Search


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MMsINC code: MMs02201235

Type: Neutral
Formula: C₁₀H₂₂O₃

SMILES:

OCC(CCCCCC)(CO)CO

InChI:

InChI=1/C10H22O3/c1-2-3-4-5-6-10(7-11,8-12)9-13/h11-13H,2-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3245 kcal/mol

Physical Properties
Molecular Weight: 190.283 g/mol	logS: -1.83712	SlogP: 0.9201	Reactive groups: 0

Topological Properties
Globularity: 0.0994439	Sterimol/B1: 2.69017	Sterimol/B2: 3.4011	Sterimol/B3: 4.55364
Sterimol/B4: 4.55475	Sterimol/L: 14.416

Surface and Volume Properties
Accessible surface: 438.537	Positive charged surface: 364.759	Negative charged surface: 73.7782	Volume: 207.375
Hydrophobic surface: 284.26	Hydrophilic surface: 154.277

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

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.