MMsINC Database Search


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MMsINC code: MMs02672832

Type: Neutral
Formula: C₁₃H₂₀O₂

SMILES:

O(CC(O)C)c1ccc(cc1)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4153 kcal/mol

Physical Properties
Molecular Weight: 208.301 g/mol	logS: -3.57951	SlogP: 2.7437	Reactive groups: 0

Topological Properties
Globularity: 0.0723775	Sterimol/B1: 2.75851	Sterimol/B2: 3.34158	Sterimol/B3: 4.12806
Sterimol/B4: 4.46909	Sterimol/L: 13.9492

Surface and Volume Properties
Accessible surface: 454.896	Positive charged surface: 313.214	Negative charged surface: 141.683	Volume: 227.375
Hydrophobic surface: 333.183	Hydrophilic surface: 121.713

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

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.