MMsINC Database Search


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MMsINC code: MMs00698058

Type: Neutral
Formula: C₂₂H₁₆O₃

SMILES:

O1c2cc(OC\C=C\c3ccccc3)ccc2-c2c(cccc2)C1=O

InChI:

InChI=1/C22H16O3/c23-22-20-11-5-4-10-18(20)19-13-12-17(15-21(19)25-22)24-14-6-9-16-7-2-1-3-8-16/h1-13,15H,14H2/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.667 kcal/mol

Physical Properties
Molecular Weight: 328.367 g/mol	logS: -7.01566	SlogP: 4.9784	Reactive groups: 0

Topological Properties
Globularity: 0.010202	Sterimol/B1: 2.62008	Sterimol/B2: 3.13308	Sterimol/B3: 4.52005
Sterimol/B4: 4.53639	Sterimol/L: 20.6252

Surface and Volume Properties
Accessible surface: 597.978	Positive charged surface: 303.591	Negative charged surface: 284.177	Volume: 319.75
Hydrophobic surface: 512.205	Hydrophilic surface: 85.773

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.