MMsINC Database Search


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MMsINC code: MMs00047168

Type: Neutral
Formula: C₁₆H₁₀O₃

SMILES:

o1c2c(cc(cc2)C=O)cc1C(=O)c1ccccc1

InChI:

InChI=1/C16H10O3/c17-10-11-6-7-14-13(8-11)9-15(19-14)16(18)12-4-2-1-3-5-12/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5696 kcal/mol

Physical Properties
Molecular Weight: 250.253 g/mol	logS: -5.06205	SlogP: 3.4763	Reactive groups: 1

Topological Properties
Globularity: 0.000546641	Sterimol/B1: 2.13206	Sterimol/B2: 2.2535	Sterimol/B3: 3.04597
Sterimol/B4: 5.62998	Sterimol/L: 15.731

Surface and Volume Properties
Accessible surface: 473.828	Positive charged surface: 246.374	Negative charged surface: 221.788	Volume: 236.5
Hydrophobic surface: 370.684	Hydrophilic surface: 103.144

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.