MMsINC Database Search


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MMsINC code: MMs02182604

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

OC1CCC(C1(C)C)c1ccc(O)cc1

InChI:

InChI=1/C13H18O2/c1-13(2)11(7-8-12(13)15)9-3-5-10(14)6-4-9/h3-6,11-12,14-15H,7-8H2,1-2H3/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8933 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -1.88767	SlogP: 2.6567	Reactive groups: 0

Topological Properties
Globularity: 0.186367	Sterimol/B1: 2.05705	Sterimol/B2: 3.61166	Sterimol/B3: 3.85879
Sterimol/B4: 5.77397	Sterimol/L: 12.7515

Surface and Volume Properties
Accessible surface: 409.025	Positive charged surface: 284.729	Negative charged surface: 124.297	Volume: 213.75
Hydrophobic surface: 287.119	Hydrophilic surface: 121.906

Pharmacophoric Properties
Hydrogen bond donors: 2	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.