MMsINC Database Search


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MMsINC code: MMs02222822

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

Oc1cc(ccc1O)C\C=C\c1ccccc1

InChI:

InChI=1/C15H14O2/c16-14-10-9-13(11-15(14)17)8-4-7-12-5-2-1-3-6-12/h1-7,9-11,16-17H,8H2/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6422 kcal/mol

Physical Properties
Molecular Weight: 226.275 g/mol	logS: -3.91008	SlogP: 3.35367	Reactive groups: 0

Topological Properties
Globularity: 0.101256	Sterimol/B1: 2.68977	Sterimol/B2: 3.39219	Sterimol/B3: 4.29212
Sterimol/B4: 5.12821	Sterimol/L: 14.7957

Surface and Volume Properties
Accessible surface: 476.505	Positive charged surface: 276.561	Negative charged surface: 199.944	Volume: 231.25
Hydrophobic surface: 370.311	Hydrophilic surface: 106.194

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.