MMsINC Database Search


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MMsINC code: MMs03368293

Type: Neutral
Formula: C₁₆H₂₈O₃

SMILES:

OC1CCC(C)(C)C(=O)C(C\C=C\CCC1O)(C)C

InChI:

InChI=1/C16H28O3/c1-15(2)10-7-5-6-8-12(17)13(18)9-11-16(3,4)14(15)19/h5,7,12-13,17-18H,6,8-11H2,1-4H3/b7-5+/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.039 kcal/mol

Physical Properties
Molecular Weight: 268.397 g/mol	logS: -1.11154	SlogP: 2.85	Reactive groups: 0

Topological Properties
Globularity: 0.27637	Sterimol/B1: 1.969	Sterimol/B2: 3.33341	Sterimol/B3: 5.35806
Sterimol/B4: 6.28181	Sterimol/L: 10.8768

Surface and Volume Properties
Accessible surface: 450.67	Positive charged surface: 338.931	Negative charged surface: 111.738	Volume: 283.75
Hydrophobic surface: 332.18	Hydrophilic surface: 118.49

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.