MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03518007

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)=148.88 kcal/mol

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

Topological Properties
Globularity: 0.0355071	Sterimol/B1: 2.56474	Sterimol/B2: 3.32582	Sterimol/B3: 3.40695
Sterimol/B4: 7.50567	Sterimol/L: 16.0919

Surface and Volume Properties
Accessible surface: 572.292	Positive charged surface: 291.418	Negative charged surface: 270.787	Volume: 318.75
Hydrophobic surface: 491.678	Hydrophilic surface: 80.614

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.