MMsINC Database Search


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MMsINC code: MMs02454633

Type: Neutral
Formula: C₂₀H₁₀O₃

SMILES:

O1C2=CC(=O)C=CC2=C2c3c(cccc13)C(=O)c1c2cccc1

InChI:

InChI=1/C20H10O3/c21-11-8-9-14-17(10-11)23-16-7-3-6-15-19(16)18(14)12-4-1-2-5-13(12)20(15)22/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.724 kcal/mol

Physical Properties
Molecular Weight: 298.297 g/mol	logS: -6.15546	SlogP: 3.26539	Reactive groups: 1

Topological Properties
Globularity: 0.0171691	Sterimol/B1: 2.09725	Sterimol/B2: 2.54385	Sterimol/B3: 2.96359
Sterimol/B4: 9.80423	Sterimol/L: 12.8937

Surface and Volume Properties
Accessible surface: 475.542	Positive charged surface: 235.035	Negative charged surface: 235.663	Volume: 269.25
Hydrophobic surface: 394.129	Hydrophilic surface: 81.413

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.