MMsINC Database Search


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MMsINC code: MMs02282853

Type: Neutral
Formula: C₁₃H₂₀O₂

SMILES:

O(CC(O)C)c1ccccc1C(CC)C

InChI:

InChI=1/C13H20O2/c1-4-10(2)12-7-5-6-8-13(12)15-9-11(3)14/h5-8,10-11,14H,4,9H2,1-3H3/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4993 kcal/mol

Physical Properties
Molecular Weight: 208.301 g/mol	logS: -3.26606	SlogP: 2.9597	Reactive groups: 0

Topological Properties
Globularity: 0.115136	Sterimol/B1: 2.15507	Sterimol/B2: 2.52407	Sterimol/B3: 4.70157
Sterimol/B4: 8.16743	Sterimol/L: 12.0391

Surface and Volume Properties
Accessible surface: 464.285	Positive charged surface: 314.764	Negative charged surface: 149.52	Volume: 230.25
Hydrophobic surface: 354.302	Hydrophilic surface: 109.983

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.