MMsINC Database Search


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MMsINC code: MMs02294324

Type: Neutral
Formula: C₁₂H₂₆O₂

SMILES:

OC(C(CCCC)CO)CCCCC

InChI:

InChI=1/C12H26O2/c1-3-5-7-9-12(14)11(10-13)8-6-4-2/h11-14H,3-10H2,1-2H3/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6792 kcal/mol

Physical Properties
Molecular Weight: 202.338 g/mol	logS: -3.2093	SlogP: 2.7263	Reactive groups: 0

Topological Properties
Globularity: 0.0571274	Sterimol/B1: 2.6101	Sterimol/B2: 3.76899	Sterimol/B3: 3.81586
Sterimol/B4: 6.50216	Sterimol/L: 15.4774

Surface and Volume Properties
Accessible surface: 491.545	Positive charged surface: 390.561	Negative charged surface: 100.985	Volume: 238
Hydrophobic surface: 369.814	Hydrophilic surface: 121.731

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.