MMsINC Database Search


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MMsINC code: MMs02849388

Type: Neutral
Formula: C₇H₁₄O₂

SMILES:

O1CC(O)CC1(CC)C

InChI:

InChI=1/C7H14O2/c1-3-7(2)4-6(8)5-9-7/h6,8H,3-5H2,1-2H3/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0061 kcal/mol

Physical Properties
Molecular Weight: 130.187 g/mol	logS: -0.73744	SlogP: 0.9363	Reactive groups: 0

Topological Properties
Globularity: 0.251178	Sterimol/B1: 2.7761	Sterimol/B2: 3.03059	Sterimol/B3: 3.75314
Sterimol/B4: 4.24002	Sterimol/L: 10.2994

Surface and Volume Properties
Accessible surface: 319.932	Positive charged surface: 243.868	Negative charged surface: 76.064	Volume: 140.375
Hydrophobic surface: 221.622	Hydrophilic surface: 98.31

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.