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MMsINC code: MMs01775363

Type: Neutral
Formula: C₂₁H₁₈O₃

SMILES:

O1c2cc(OC\C=C\c3ccccc3)ccc2C2=C(CCC2)C1=O

InChI:

InChI=1/C21H18O3/c22-21-19-10-4-9-17(19)18-12-11-16(14-20(18)24-21)23-13-5-8-15-6-2-1-3-7-15/h1-3,5-8,11-12,14H,4,9-10,13H2/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9858 kcal/mol

Physical Properties
Molecular Weight: 318.372 g/mol	logS: -5.85563	SlogP: 4.6353	Reactive groups: 0

Topological Properties
Globularity: 0.0164549	Sterimol/B1: 2.77212	Sterimol/B2: 3.0192	Sterimol/B3: 3.9904
Sterimol/B4: 4.39065	Sterimol/L: 19.7784

Surface and Volume Properties
Accessible surface: 593.75	Positive charged surface: 344.508	Negative charged surface: 249.242	Volume: 314.625
Hydrophobic surface: 507.11	Hydrophilic surface: 86.64

Pharmacophoric Properties
Hydrogen bond donors: 0	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.