MMsINC Database Search


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MMsINC code: MMs03030643

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

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

InChI:

InChI=1/C16H18O2/c1-11(13-3-7-15(17)8-4-13)12(2)14-5-9-16(18)10-6-14/h3-12,17-18H,1-2H3/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3256 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -4.18272	SlogP: 4.005	Reactive groups: 0

Topological Properties
Globularity: 0.104769	Sterimol/B1: 2.40153	Sterimol/B2: 2.78949	Sterimol/B3: 4.43845
Sterimol/B4: 5.88135	Sterimol/L: 15.4471

Surface and Volume Properties
Accessible surface: 476.01	Positive charged surface: 294.665	Negative charged surface: 181.345	Volume: 252.25
Hydrophobic surface: 336.905	Hydrophilic surface: 139.105

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.