MMsINC Database Search


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MMsINC code: MMs03089140

Type: Neutral
Formula: C₁₄H₂₆O₂

SMILES:

OC1CC(C(C)(C)C)C(=O)CC1C(C)(C)C

InChI:

InChI=1/C14H26O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h9-11,15H,7-8H2,1-6H3/t9-,10+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4606 kcal/mol

Physical Properties
Molecular Weight: 226.36 g/mol	logS: -3.53043	SlogP: 3.0348	Reactive groups: 0

Topological Properties
Globularity: 0.144654	Sterimol/B1: 3.01088	Sterimol/B2: 3.20211	Sterimol/B3: 3.9305
Sterimol/B4: 5.17904	Sterimol/L: 12.2676

Surface and Volume Properties
Accessible surface: 438.772	Positive charged surface: 311.395	Negative charged surface: 127.377	Volume: 249.25
Hydrophobic surface: 286.925	Hydrophilic surface: 151.847

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.