MMsINC Database Search


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MMsINC code: MMs00060850

Type: Neutral
Formula: C₁₇H₂₆O₃

SMILES:

O=C1CC2C(CCCC2(C)C)(C)C(CC(OC)=O)=C1C

InChI:

InChI=1/C17H26O3/c1-11-12(9-15(19)20-5)17(4)8-6-7-16(2,3)14(17)10-13(11)18/h14H,6-10H2,1-5H3/t14-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3192 kcal/mol

Physical Properties
Molecular Weight: 278.392 g/mol	logS: -4.67674	SlogP: 3.6714	Reactive groups: 1

Topological Properties
Globularity: 0.238165	Sterimol/B1: 2.63643	Sterimol/B2: 3.93435	Sterimol/B3: 4.54617
Sterimol/B4: 7.66032	Sterimol/L: 13.0054

Surface and Volume Properties
Accessible surface: 488.438	Positive charged surface: 346.242	Negative charged surface: 142.196	Volume: 286
Hydrophobic surface: 377.224	Hydrophilic surface: 111.214

Pharmacophoric Properties
Hydrogen bond donors: 0	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.