MMsINC Database Search


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MMsINC code: MMs02277984

Type: Neutral
Formula: C₁₀H₂₂O₂

SMILES:

OC(C(O)C)(CCCCCC)C

InChI:

InChI=1/C10H22O2/c1-4-5-6-7-8-10(3,12)9(2)11/h9,11-12H,4-8H2,1-3H3/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.055 kcal/mol

Physical Properties
Molecular Weight: 174.284 g/mol	logS: -2.42974	SlogP: 2.0886	Reactive groups: 0

Topological Properties
Globularity: 0.0831083	Sterimol/B1: 3.44697	Sterimol/B2: 3.46632	Sterimol/B3: 3.5774
Sterimol/B4: 4.03675	Sterimol/L: 13.6194

Surface and Volume Properties
Accessible surface: 422.838	Positive charged surface: 319.075	Negative charged surface: 103.763	Volume: 201.25
Hydrophobic surface: 292.184	Hydrophilic surface: 130.654

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.