MMsINC Database Search


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MMsINC code: MMs00082380

Type: Neutral
Formula: C₂₂H₁₄O₄

SMILES:

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

InChI:

InChI=1/C22H14O4/c23-21(13-10-15-6-2-1-3-7-15)25-16-11-12-18-17-8-4-5-9-19(17)22(24)26-20(18)14-16/h1-14H/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.863 kcal/mol

Physical Properties
Molecular Weight: 342.35 g/mol	logS: -7.31144	SlogP: 4.505	Reactive groups: 0

Topological Properties
Globularity: 0.0340856	Sterimol/B1: 3.49843	Sterimol/B2: 3.90868	Sterimol/B3: 3.98948
Sterimol/B4: 4.68902	Sterimol/L: 20.6027

Surface and Volume Properties
Accessible surface: 594.827	Positive charged surface: 284.575	Negative charged surface: 299.98	Volume: 321.25
Hydrophobic surface: 497.262	Hydrophilic surface: 97.565

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.