MMsINC Database Search


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MMsINC code: MMs03294673

Type: Neutral
Formula: C₁₁H₂₂O₂

SMILES:

O1CCCC1CC(CCC(O)C)C

InChI:

InChI=1/C11H22O2/c1-9(5-6-10(2)12)8-11-4-3-7-13-11/h9-12H,3-8H2,1-2H3/t9-,10+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1298 kcal/mol

Physical Properties
Molecular Weight: 186.295 g/mol	logS: -1.73253	SlogP: 2.3526	Reactive groups: 0

Topological Properties
Globularity: 0.089722	Sterimol/B1: 2.0332	Sterimol/B2: 2.62819	Sterimol/B3: 4.44295
Sterimol/B4: 4.83259	Sterimol/L: 14.4553

Surface and Volume Properties
Accessible surface: 440.629	Positive charged surface: 346.482	Negative charged surface: 94.1468	Volume: 210.625
Hydrophobic surface: 350.208	Hydrophilic surface: 90.421

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.