MMsINC Database Search


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MMsINC code: MMs02327760

Type: Neutral
Formula: C₁₄H₃₀O₂

SMILES:

OC(C(CCCCC)CO)CCCCCC

InChI:

InChI=1/C14H30O2/c1-3-5-7-9-11-14(16)13(12-15)10-8-6-4-2/h13-16H,3-12H2,1-2H3/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7823 kcal/mol

Physical Properties
Molecular Weight: 230.392 g/mol	logS: -4.23974	SlogP: 3.5065	Reactive groups: 0

Topological Properties
Globularity: 0.0320303	Sterimol/B1: 2.62338	Sterimol/B2: 3.03249	Sterimol/B3: 3.4674
Sterimol/B4: 5.21491	Sterimol/L: 19.7213

Surface and Volume Properties
Accessible surface: 544.362	Positive charged surface: 446.158	Negative charged surface: 98.2036	Volume: 270.75
Hydrophobic surface: 428.246	Hydrophilic surface: 116.116

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.