MMsINC Database Search


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MMsINC code: MMs02091539

Type: Neutral
Formula: C₂₂H₁₆O₃

SMILES:

O1c2c(ccc(O)c2)C(Cc2ccccc2)=C(c2ccccc2)C1=O

InChI:

InChI=1/C22H16O3/c23-17-11-12-18-19(13-15-7-3-1-4-8-15)21(16-9-5-2-6-10-16)22(24)25-20(18)14-17/h1-12,14,23H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.042 kcal/mol

Physical Properties
Molecular Weight: 328.367 g/mol	logS: -6.33895	SlogP: 4.46467	Reactive groups: 0

Topological Properties
Globularity: 0.150445	Sterimol/B1: 2.39755	Sterimol/B2: 2.74984	Sterimol/B3: 4.59649
Sterimol/B4: 9.38618	Sterimol/L: 14.8343

Surface and Volume Properties
Accessible surface: 545.221	Positive charged surface: 299.99	Negative charged surface: 245.231	Volume: 316.25
Hydrophobic surface: 437.96	Hydrophilic surface: 107.261

Pharmacophoric Properties
Hydrogen bond donors: 1	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.