MMsINC Database Search


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MMsINC code: MMs02222821

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

Oc1cc(C\C=C\c2ccccc2)c(cc1O)C

InChI:

InChI=1/C16H16O2/c1-12-10-15(17)16(18)11-14(12)9-5-8-13-6-3-2-4-7-13/h2-8,10-11,17-18H,9H2,1H3/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9275 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -4.384	SlogP: 3.66209	Reactive groups: 0

Topological Properties
Globularity: 0.112689	Sterimol/B1: 2.15821	Sterimol/B2: 3.06227	Sterimol/B3: 4.4974
Sterimol/B4: 6.82616	Sterimol/L: 14.7829

Surface and Volume Properties
Accessible surface: 491.17	Positive charged surface: 287.107	Negative charged surface: 204.063	Volume: 251.25
Hydrophobic surface: 387.35	Hydrophilic surface: 103.82

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.