MMsINC Database Search


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MMsINC code: MMs02322836

Type: Neutral
Formula: C₁₀H₂₂O₂

SMILES:

OC(C(CCC)CO)CCCC

InChI:

InChI=1/C10H22O2/c1-3-5-7-10(12)9(8-11)6-4-2/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)=25.2535 kcal/mol

Physical Properties
Molecular Weight: 174.284 g/mol	logS: -2.17886	SlogP: 1.9461	Reactive groups: 0

Topological Properties
Globularity: 0.0572899	Sterimol/B1: 2.62848	Sterimol/B2: 3.16114	Sterimol/B3: 3.39764
Sterimol/B4: 4.78643	Sterimol/L: 14.7141

Surface and Volume Properties
Accessible surface: 428.316	Positive charged surface: 341.262	Negative charged surface: 87.0543	Volume: 202.625
Hydrophobic surface: 305.394	Hydrophilic surface: 122.922

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.