MMsINC Database Search


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MMsINC code: MMs00623797

Type: Neutral
Formula: C₂₂H₁₄O₄

SMILES:

O1c2c(cccc2)C(OC(=O)c2ccc(cc2)-c2ccccc2)=CC1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.23 kcal/mol

Physical Properties
Molecular Weight: 342.35 g/mol	logS: -7.34747	SlogP: 4.4705	Reactive groups: 0

Topological Properties
Globularity: 0.0503488	Sterimol/B1: 3.15531	Sterimol/B2: 4.04219	Sterimol/B3: 4.44625
Sterimol/B4: 5.2529	Sterimol/L: 18.4996

Surface and Volume Properties
Accessible surface: 590.274	Positive charged surface: 279.976	Negative charged surface: 300.23	Volume: 321.125
Hydrophobic surface: 496.768	Hydrophilic surface: 93.506

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.