MMsINC Database Search


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MMsINC code: MMs02314933

Type: Neutral
Formula: C₁₃H₂₀O₂

SMILES:

Oc1ccc(cc1COCC)C(C)(C)C

InChI:

InChI=1/C13H20O2/c1-5-15-9-10-8-11(13(2,3)4)6-7-12(10)14/h6-8,14H,5,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9952 kcal/mol

Physical Properties
Molecular Weight: 208.301 g/mol	logS: -3.48592	SlogP: 3.4926	Reactive groups: 0

Topological Properties
Globularity: 0.0896081	Sterimol/B1: 2.14999	Sterimol/B2: 3.62032	Sterimol/B3: 3.62627
Sterimol/B4: 7.44924	Sterimol/L: 12.6984

Surface and Volume Properties
Accessible surface: 461.541	Positive charged surface: 328.181	Negative charged surface: 133.36	Volume: 228.25
Hydrophobic surface: 336.405	Hydrophilic surface: 125.136

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.