MMsINC Database Search


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MMsINC code: MMs03291889

Type: Neutral
Formula: C₁₂H₂₄O₃

SMILES:

O1C(OCC1CO)(CCCC)CCCC

InChI:

InChI=1/C12H24O3/c1-3-5-7-12(8-6-4-2)14-10-11(9-13)15-12/h11,13H,3-10H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9851 kcal/mol

Physical Properties
Molecular Weight: 216.321 g/mol	logS: -2.99692	SlogP: 2.4708	Reactive groups: 0

Topological Properties
Globularity: 0.116732	Sterimol/B1: 2.49903	Sterimol/B2: 3.41146	Sterimol/B3: 3.67453
Sterimol/B4: 8.84282	Sterimol/L: 13.1622

Surface and Volume Properties
Accessible surface: 492.7	Positive charged surface: 393.885	Negative charged surface: 98.8151	Volume: 236.875
Hydrophobic surface: 380.849	Hydrophilic surface: 111.851

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.