MMsINC Database Search


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MMsINC code: MMs02632223

Type: Neutral
Formula: C₂₂H₁₆O₃

SMILES:

O1C(=C\C(=C/c2ccccc2OC)\C1=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H16O3/c1-24-20-9-5-4-8-17(20)13-19-14-21(25-22(19)23)18-11-10-15-6-2-3-7-16(15)12-18/h2-14H,1H3/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.56 kcal/mol

Physical Properties
Molecular Weight: 328.367 g/mol	logS: -7.0186	SlogP: 4.8297	Reactive groups: 0

Topological Properties
Globularity: 0.0188109	Sterimol/B1: 2.29573	Sterimol/B2: 4.11431	Sterimol/B3: 4.95381
Sterimol/B4: 5.59292	Sterimol/L: 18.1088

Surface and Volume Properties
Accessible surface: 594.055	Positive charged surface: 334.62	Negative charged surface: 246.978	Volume: 321.25
Hydrophobic surface: 525.546	Hydrophilic surface: 68.509

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.