MMsINC Database Search


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MMsINC code: MMs02251510

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

OC(C(O)c1ccccc1)(CC)c1ccccc1

InChI:

InChI=1/C16H18O2/c1-2-16(18,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13/h3-12,15,17-18H,2H2,1H3/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4173 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -3.25024	SlogP: 3.4248	Reactive groups: 0

Topological Properties
Globularity: 0.279996	Sterimol/B1: 3.34018	Sterimol/B2: 3.98567	Sterimol/B3: 4.3821
Sterimol/B4: 6.27334	Sterimol/L: 11.8955

Surface and Volume Properties
Accessible surface: 449.82	Positive charged surface: 272.54	Negative charged surface: 177.28	Volume: 250.375
Hydrophobic surface: 388.999	Hydrophilic surface: 60.821

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.