MMsINC Database Search


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MMsINC code: MMs01728709

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

OC1(c2c(-c3c(cccc3)C1(O)C)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4083 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -4.15656	SlogP: 3.4052	Reactive groups: 0

Topological Properties
Globularity: 0.223411	Sterimol/B1: 2.02445	Sterimol/B2: 2.76042	Sterimol/B3: 5.78071
Sterimol/B4: 6.23023	Sterimol/L: 12.1244

Surface and Volume Properties
Accessible surface: 430.867	Positive charged surface: 243.786	Negative charged surface: 183.943	Volume: 239.875
Hydrophobic surface: 340.146	Hydrophilic surface: 90.721

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.