MMsINC Database Search


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MMsINC code: MMs01072053

Type: Neutral
Formula: C₂₃H₁₆O₃

SMILES:

O=C1c2c(cccc2)C(=O)C1C(=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/h1-14,19-20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1531 kcal/mol

Physical Properties
Molecular Weight: 340.378 g/mol	logS: -5.7032	SlogP: 4.083	Reactive groups: 0

Topological Properties
Globularity: 0.137799	Sterimol/B1: 2.51314	Sterimol/B2: 3.68762	Sterimol/B3: 4.27327
Sterimol/B4: 8.72318	Sterimol/L: 15.0193

Surface and Volume Properties
Accessible surface: 570.771	Positive charged surface: 301.394	Negative charged surface: 269.377	Volume: 329.75
Hydrophobic surface: 498.836	Hydrophilic surface: 71.935

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs01072054
CHEMSTAR-ZINC00001313