MMsINC Database Search


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MMsINC code: MMs02235893

Type: Neutral
Formula: C₁₄H₂₄O₂

SMILES:

OC1=CC(CC(CC(C)C)C1=O)CC(C)C

InChI:

InChI=1/C14H24O2/c1-9(2)5-11-7-12(6-10(3)4)14(16)13(15)8-11/h8-12,15H,5-7H2,1-4H3/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3764 kcal/mol

Physical Properties
Molecular Weight: 224.344 g/mol	logS: -4.02455	SlogP: 3.7257	Reactive groups: 1

Topological Properties
Globularity: 0.117269	Sterimol/B1: 2.12212	Sterimol/B2: 2.5262	Sterimol/B3: 4.71803
Sterimol/B4: 6.92504	Sterimol/L: 13.7482

Surface and Volume Properties
Accessible surface: 474.463	Positive charged surface: 327.2	Negative charged surface: 147.263	Volume: 247
Hydrophobic surface: 302.09	Hydrophilic surface: 172.373

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.