MMsINC Database Search


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MMsINC code: MMs03267780

Type: Neutral
Formula: C₁₆H₂₆O₃

SMILES:

O(C(=O)C=1CCC(CC=1)C(O)(CCC=C(C)C)C)C

InChI:

InChI=1/C16H26O3/c1-12(2)6-5-11-16(3,18)14-9-7-13(8-10-14)15(17)19-4/h6-7,14,18H,5,8-11H2,1-4H3/t14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9215 kcal/mol

Physical Properties
Molecular Weight: 266.381 g/mol	logS: -2.69719	SlogP: 3.3833	Reactive groups: 0

Topological Properties
Globularity: 0.0533745	Sterimol/B1: 2.47917	Sterimol/B2: 3.49723	Sterimol/B3: 4.4438
Sterimol/B4: 4.93501	Sterimol/L: 17.5744

Surface and Volume Properties
Accessible surface: 542.248	Positive charged surface: 395.998	Negative charged surface: 146.25	Volume: 285
Hydrophobic surface: 433.628	Hydrophilic surface: 108.62

Pharmacophoric Properties
Hydrogen bond donors: 1	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.