MMsINC Database Search


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MMsINC code: MMs02357401

Type: Neutral
Formula: C₁₇H₁₂O₃

SMILES:

Oc1ccccc1\C=C\1/CC(=O)c2c(cccc2)C/1=O

InChI:

InChI=1/C17H12O3/c18-15-8-4-1-5-11(15)9-12-10-16(19)13-6-2-3-7-14(13)17(12)20/h1-9,18H,10H2/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5513 kcal/mol

Physical Properties
Molecular Weight: 264.28 g/mol	logS: -3.94682	SlogP: 3.2449	Reactive groups: 1

Topological Properties
Globularity: 0.0438046	Sterimol/B1: 2.097	Sterimol/B2: 2.47735	Sterimol/B3: 4.2581
Sterimol/B4: 5.68911	Sterimol/L: 14.5901

Surface and Volume Properties
Accessible surface: 470.993	Positive charged surface: 248.252	Negative charged surface: 222.741	Volume: 249.875
Hydrophobic surface: 349.047	Hydrophilic surface: 121.946

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.