MMsINC Database Search


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MMsINC code: MMs03374639

Type: Neutral
Formula: C₁₀H₂₂O₂

SMILES:

OC(C(C)C)CCC(CCO)C

InChI:

InChI=1/C10H22O2/c1-8(2)10(12)5-4-9(3)6-7-11/h8-12H,4-7H2,1-3H3/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4411 kcal/mol

Physical Properties
Molecular Weight: 174.284 g/mol	logS: -1.23851	SlogP: 1.802	Reactive groups: 0

Topological Properties
Globularity: 0.0932585	Sterimol/B1: 1.969	Sterimol/B2: 3.16763	Sterimol/B3: 3.95631
Sterimol/B4: 4.73059	Sterimol/L: 14.3332

Surface and Volume Properties
Accessible surface: 420.298	Positive charged surface: 315.578	Negative charged surface: 104.72	Volume: 199.25
Hydrophobic surface: 277.151	Hydrophilic surface: 143.147

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.