MMsINC Database Search


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MMsINC code: MMs02487966

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.608 kcal/mol

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

Topological Properties
Globularity: 0.175073	Sterimol/B1: 2.8755	Sterimol/B2: 3.94427	Sterimol/B3: 4.17506
Sterimol/B4: 7.3531	Sterimol/L: 14.1198

Surface and Volume Properties
Accessible surface: 520.282	Positive charged surface: 400.844	Negative charged surface: 119.438	Volume: 300.625
Hydrophobic surface: 364.835	Hydrophilic surface: 155.447

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.