MMsINC Database Search


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MMsINC code: MMs03024466

Type: Neutral
Formula: C₁₇H₂₀O₂

SMILES:

Oc1ccc(cc1)C(C(C)c1ccc(O)cc1)CC

InChI:

InChI=1/C17H20O2/c1-3-17(14-6-10-16(19)11-7-14)12(2)13-4-8-15(18)9-5-13/h4-12,17-19H,3H2,1-2H3/t12-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5001 kcal/mol

Physical Properties
Molecular Weight: 256.345 g/mol	logS: -4.69794	SlogP: 4.3951	Reactive groups: 0

Topological Properties
Globularity: 0.25136	Sterimol/B1: 2.84082	Sterimol/B2: 3.36864	Sterimol/B3: 4.61483
Sterimol/B4: 7.82471	Sterimol/L: 12.5934

Surface and Volume Properties
Accessible surface: 491.604	Positive charged surface: 323.963	Negative charged surface: 167.641	Volume: 269.875
Hydrophobic surface: 350.489	Hydrophilic surface: 141.115

Pharmacophoric Properties
Hydrogen bond donors: 2	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.