MMsINC Database Search


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MMsINC code: MMs03003379

Type: Neutral
Formula: C₁₁H₂₄O₃

SMILES:

O(C(CCCC(C(O)CO)C)(C)C)C

InChI:

InChI=1/C11H24O3/c1-9(10(13)8-12)6-5-7-11(2,3)14-4/h9-10,12-13H,5-8H2,1-4H3/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5236 kcal/mol

Physical Properties
Molecular Weight: 204.31 g/mol	logS: -0.99137	SlogP: 1.571	Reactive groups: 0

Topological Properties
Globularity: 0.0781976	Sterimol/B1: 2.59501	Sterimol/B2: 2.80329	Sterimol/B3: 3.7913
Sterimol/B4: 5.24187	Sterimol/L: 14.4965

Surface and Volume Properties
Accessible surface: 453.506	Positive charged surface: 354.462	Negative charged surface: 99.0444	Volume: 226
Hydrophobic surface: 303.944	Hydrophilic surface: 149.562

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.