MMsINC Database Search


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MMsINC code: MMs02312143

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

O1C(COC1(CCC)C)c1ccccc1

InChI:

InChI=1/C13H18O2/c1-3-9-13(2)14-10-12(15-13)11-7-5-4-6-8-11/h4-8,12H,3,9-10H2,1-2H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.693 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -3.21993	SlogP: 3.3863	Reactive groups: 0

Topological Properties
Globularity: 0.0707929	Sterimol/B1: 2.99058	Sterimol/B2: 3.3937	Sterimol/B3: 3.63188
Sterimol/B4: 5.54075	Sterimol/L: 14.1534

Surface and Volume Properties
Accessible surface: 441.319	Positive charged surface: 294.339	Negative charged surface: 146.98	Volume: 221.75
Hydrophobic surface: 385.042	Hydrophilic surface: 56.277

Pharmacophoric Properties
Hydrogen bond donors: 0	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.