MMsINC Database Search


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MMsINC code: MMs02460205

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)=44.9108 kcal/mol

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

Topological Properties
Globularity: 0.0914602	Sterimol/B1: 1.969	Sterimol/B2: 3.37548	Sterimol/B3: 3.47064
Sterimol/B4: 5.27835	Sterimol/L: 14.3485

Surface and Volume Properties
Accessible surface: 427.308	Positive charged surface: 312.157	Negative charged surface: 115.152	Volume: 208.125
Hydrophobic surface: 243.226	Hydrophilic surface: 184.082

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.