MMsINC Database Search


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MMsINC code: MMs03541407

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

O1CCc2cc(O)c(cc12)C\C=C\c1ccccc1CO

InChI:

InChI=1/C18H18O3/c19-12-16-5-2-1-4-13(16)6-3-7-14-11-18-15(8-9-21-18)10-17(14)20/h1-6,10-11,19-20H,7-9,12H2/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2044 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -3.96385	SlogP: 3.34164	Reactive groups: 0

Topological Properties
Globularity: 0.0770027	Sterimol/B1: 2.91863	Sterimol/B2: 3.09235	Sterimol/B3: 4.86047
Sterimol/B4: 6.22991	Sterimol/L: 15.7316

Surface and Volume Properties
Accessible surface: 537.806	Positive charged surface: 357.831	Negative charged surface: 179.975	Volume: 282
Hydrophobic surface: 429.036	Hydrophilic surface: 108.77

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.