MMsINC Database Search


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MMsINC code: MMs02294586

Type: Neutral
Formula: C₁₃H₂₆O

SMILES:

OC(C(CC1CCCCC1)C(C)C)C

InChI:

InChI=1/C13H26O/c1-10(2)13(11(3)14)9-12-7-5-4-6-8-12/h10-14H,4-9H2,1-3H3/t11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3955 kcal/mol

Physical Properties
Molecular Weight: 198.35 g/mol	logS: -4.46568	SlogP: 3.6098	Reactive groups: 0

Topological Properties
Globularity: 0.191282	Sterimol/B1: 2.01598	Sterimol/B2: 3.03567	Sterimol/B3: 4.30837
Sterimol/B4: 6.86891	Sterimol/L: 12.5582

Surface and Volume Properties
Accessible surface: 431.754	Positive charged surface: 334.148	Negative charged surface: 97.6066	Volume: 231.875
Hydrophobic surface: 343.572	Hydrophilic surface: 88.182

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.