MMsINC Database Search


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MMsINC code: MMs02182603

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1259 kcal/mol

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

Topological Properties
Globularity: 0.201571	Sterimol/B1: 2.26521	Sterimol/B2: 3.76877	Sterimol/B3: 3.8806
Sterimol/B4: 5.69705	Sterimol/L: 12.3799

Surface and Volume Properties
Accessible surface: 410.713	Positive charged surface: 284.632	Negative charged surface: 126.081	Volume: 213.5
Hydrophobic surface: 288.329	Hydrophilic surface: 122.384

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.