MMsINC Database Search


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MMsINC code: MMs02487968

Type: Neutral
Formula: C₁₆H₃₄O₃

SMILES:

OC(C(C(C(CC)CO)CCC)CC)C(CC)CO

InChI:

InChI=1/C16H34O3/c1-5-9-15(12(6-2)10-17)14(8-4)16(19)13(7-3)11-18/h12-19H,5-11H2,1-4H3/t12-,13+,14-,15+,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.451 kcal/mol

Physical Properties
Molecular Weight: 274.445 g/mol	logS: -3.48663	SlogP: 2.8268	Reactive groups: 0

Topological Properties
Globularity: 0.201636	Sterimol/B1: 3.58161	Sterimol/B2: 3.8129	Sterimol/B3: 4.31208
Sterimol/B4: 7.52871	Sterimol/L: 14.531

Surface and Volume Properties
Accessible surface: 528.137	Positive charged surface: 403.588	Negative charged surface: 124.548	Volume: 303.375
Hydrophobic surface: 355.676	Hydrophilic surface: 172.461

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.