MMsINC Database Search


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MMsINC code: MMs02460206

Type: Neutral
Formula: C₁₀H₂₂O₃

SMILES:

OC(C(C)C)CCC(C(O)CO)C

InChI:

InChI=1/C10H22O3/c1-7(2)9(12)5-4-8(3)10(13)6-11/h7-13H,4-6H2,1-3H3/t8-,9+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6623 kcal/mol

Physical Properties
Molecular Weight: 190.283 g/mol	logS: -0.52075	SlogP: 0.7728	Reactive groups: 0

Topological Properties
Globularity: 0.100841	Sterimol/B1: 2.13047	Sterimol/B2: 2.90781	Sterimol/B3: 3.89592
Sterimol/B4: 4.848	Sterimol/L: 14.3058

Surface and Volume Properties
Accessible surface: 427.92	Positive charged surface: 310.978	Negative charged surface: 116.943	Volume: 208
Hydrophobic surface: 249.617	Hydrophilic surface: 178.303

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.