MMsINC Database Search


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MMsINC code: MMs02327503

Type: Neutral
Formula: C₁₁H₂₂O₂

SMILES:

OC(C(C)C)CC(=O)CCCCC

InChI:

InChI=1/C11H22O2/c1-4-5-6-7-10(12)8-11(13)9(2)3/h9,11,13H,4-8H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0647 kcal/mol

Physical Properties
Molecular Weight: 186.295 g/mol	logS: -2.08681	SlogP: 2.5428	Reactive groups: 1

Topological Properties
Globularity: 0.0423078	Sterimol/B1: 3.03534	Sterimol/B2: 3.17075	Sterimol/B3: 3.29736
Sterimol/B4: 3.5102	Sterimol/L: 15.9628

Surface and Volume Properties
Accessible surface: 451.036	Positive charged surface: 340.908	Negative charged surface: 110.129	Volume: 215.625
Hydrophobic surface: 335.894	Hydrophilic surface: 115.142

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