MMsINC Database Search


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MMsINC code: MMs02327504

Type: Neutral
Formula: C₁₁H₂₄O₂

SMILES:

OC(CC(O)CCC)CCCCC

InChI:

InChI=1/C11H24O2/c1-3-5-6-8-11(13)9-10(12)7-4-2/h10-13H,3-9H2,1-2H3/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.9005 kcal/mol

Physical Properties
Molecular Weight: 188.311 g/mol	logS: -2.50607	SlogP: 2.4787	Reactive groups: 0

Topological Properties
Globularity: 0.0394099	Sterimol/B1: 2.73098	Sterimol/B2: 2.8321	Sterimol/B3: 3.17497
Sterimol/B4: 4.04847	Sterimol/L: 17.1836

Surface and Volume Properties
Accessible surface: 470.186	Positive charged surface: 369.296	Negative charged surface: 100.89	Volume: 219.75
Hydrophobic surface: 359.238	Hydrophilic surface: 110.948

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.