MMsINC Database Search


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MMsINC code: MMs03279222

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

OC1c2c(ccc(c2)CC)C(O)c2c1cccc2

InChI:

InChI=1/C16H16O2/c1-2-10-7-8-13-14(9-10)16(18)12-6-4-3-5-11(12)15(13)17/h3-9,15-18H,2H2,1H3/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8885 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -3.80636	SlogP: 2.91677	Reactive groups: 0

Topological Properties
Globularity: 0.0627614	Sterimol/B1: 2.10655	Sterimol/B2: 3.81037	Sterimol/B3: 4.51841
Sterimol/B4: 5.1843	Sterimol/L: 13.9726

Surface and Volume Properties
Accessible surface: 453.793	Positive charged surface: 272.826	Negative charged surface: 180.967	Volume: 241.5
Hydrophobic surface: 364.704	Hydrophilic surface: 89.089

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.