MMsINC Database Search


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MMsINC code: MMs02327660

Type: Neutral
Formula: C₁₀H₂₂O₂

SMILES:

OC(CC(O)C)CCCCCC

InChI:

InChI=1/C10H22O2/c1-3-4-5-6-7-10(12)8-9(2)11/h9-12H,3-8H2,1-2H3/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.1204 kcal/mol

Physical Properties
Molecular Weight: 174.284 g/mol	logS: -2.3043	SlogP: 2.0886	Reactive groups: 0

Topological Properties
Globularity: 0.0530049	Sterimol/B1: 3.09789	Sterimol/B2: 3.21821	Sterimol/B3: 3.26871
Sterimol/B4: 3.47264	Sterimol/L: 15.975

Surface and Volume Properties
Accessible surface: 443.625	Positive charged surface: 345.295	Negative charged surface: 98.33	Volume: 204.125
Hydrophobic surface: 319.359	Hydrophilic surface: 124.266

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.