MMsINC Database Search


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MMsINC code: MMs00057996

Type: Neutral
Formula: C₇H₁₂O₂

SMILES:

OC1C2CC(CC2)C1O

InChI:

InChI=1/C7H12O2/c8-6-4-1-2-5(3-4)7(6)9/h4-9H,1-3H2/t4-,5+,6-,7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3235 kcal/mol

Physical Properties
Molecular Weight: 128.171 g/mol	logS: -0.24111	SlogP: 0.1381	Reactive groups: 0

Topological Properties
Globularity: 0.613302	Sterimol/B1: 2.20214	Sterimol/B2: 2.94627	Sterimol/B3: 4.37869
Sterimol/B4: 4.8182	Sterimol/L: 7.74722

Surface and Volume Properties
Accessible surface: 291.71	Positive charged surface: 229.104	Negative charged surface: 62.6056	Volume: 130.625
Hydrophobic surface: 215.185	Hydrophilic surface: 76.525

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.