MMsINC Database Search


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MMsINC code: MMs00023237

Type: Neutral
Formula: C₁₁H₂₄O

SMILES:

OC(CCCCCC)CCCC

InChI:

InChI=1/C11H24O/c1-3-5-7-8-10-11(12)9-6-4-2/h11-12H,3-10H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.93603 kcal/mol

Physical Properties
Molecular Weight: 172.312 g/mol	logS: -3.53728	SlogP: 3.5079	Reactive groups: 0

Topological Properties
Globularity: 0.0368226	Sterimol/B1: 2.5995	Sterimol/B2: 2.8456	Sterimol/B3: 3.1975
Sterimol/B4: 3.44643	Sterimol/L: 17.2259

Surface and Volume Properties
Accessible surface: 460.325	Positive charged surface: 369.221	Negative charged surface: 91.1043	Volume: 214.375
Hydrophobic surface: 378.482	Hydrophilic surface: 81.843

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