MMsINC Database Search


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MMsINC code: MMs02401371

Type: Neutral
Formula: C₁₀H₂₂O₂

SMILES:

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

InChI:

InChI=1/C10H22O2/c1-4-6-7-10(12)8(3)9(11)5-2/h8-12H,4-7H2,1-3H3/t8-,9+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6884 kcal/mol

Physical Properties
Molecular Weight: 174.284 g/mol	logS: -1.6774	SlogP: 1.9445	Reactive groups: 0

Topological Properties
Globularity: 0.0781536	Sterimol/B1: 2.82386	Sterimol/B2: 3.17783	Sterimol/B3: 3.32576
Sterimol/B4: 4.1538	Sterimol/L: 14.7137

Surface and Volume Properties
Accessible surface: 414.779	Positive charged surface: 311.533	Negative charged surface: 103.245	Volume: 200.875
Hydrophobic surface: 296.838	Hydrophilic surface: 117.941

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.