MMsINC Database Search


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MMsINC code: MMs02399557

Type: Neutral
Formula: C₁₀H₂₂O₂

SMILES:

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

InChI:

InChI=1/C10H22O2/c1-5-9(6-2)10(12)7(3)8(4)11/h7-12H,5-6H2,1-4H3/t7-,8+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.669 kcal/mol

Physical Properties
Molecular Weight: 174.284 g/mol	logS: -1.6774	SlogP: 1.8004	Reactive groups: 0

Topological Properties
Globularity: 0.202776	Sterimol/B1: 2.23563	Sterimol/B2: 2.84969	Sterimol/B3: 4.02055
Sterimol/B4: 6.06289	Sterimol/L: 11.8066

Surface and Volume Properties
Accessible surface: 385.554	Positive charged surface: 269.583	Negative charged surface: 115.97	Volume: 198.875
Hydrophobic surface: 237.973	Hydrophilic surface: 147.581

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.