MMsINC Database Search


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MMsINC code: MMs01072054

Type: Tautomer
Formula: C₂₃H₁₆O₃

SMILES:

OC=1c2c(cccc2)C(=O)C=1C(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19,24H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.749 kcal/mol

Physical Properties
Molecular Weight: 340.378 g/mol	logS: -5.80486	SlogP: 4.5532	Reactive groups: 1

Topological Properties
Globularity: 0.175926	Sterimol/B1: 2.4992	Sterimol/B2: 3.4503	Sterimol/B3: 4.70961
Sterimol/B4: 8.43315	Sterimol/L: 15.5395

Surface and Volume Properties
Accessible surface: 582.399	Positive charged surface: 315.86	Negative charged surface: 266.539	Volume: 329.5
Hydrophobic surface: 500.801	Hydrophilic surface: 81.598

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

Parent related molecule:

MMs01072053
CHEMSTAR-ZINC00001313