MMsINC Database Search


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MMsINC code: MMs02675713

Type: Neutral
Formula: C₁₇H₂₀O₂

SMILES:

O(C)c1ccc(cc1)C(O)(CCc1ccccc1)C

InChI:

InChI=1/C17H20O2/c1-17(18,13-12-14-6-4-3-5-7-14)15-8-10-16(19-2)11-9-15/h3-11,18H,12-13H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9024 kcal/mol

Physical Properties
Molecular Weight: 256.345 g/mol	logS: -3.56463	SlogP: 3.84697	Reactive groups: 0

Topological Properties
Globularity: 0.100571	Sterimol/B1: 2.23907	Sterimol/B2: 2.27682	Sterimol/B3: 5.26015
Sterimol/B4: 6.61769	Sterimol/L: 15.4496

Surface and Volume Properties
Accessible surface: 514.717	Positive charged surface: 330.841	Negative charged surface: 183.876	Volume: 274.125
Hydrophobic surface: 454.491	Hydrophilic surface: 60.226

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.