MMsINC Database Search


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MMsINC code: MMs00587551

Type: Neutral
Formula: C₁₇H₁₂O₃

SMILES:

O1c2c(-c3c(cccc3)C1=O)cc1c(occ1C)c2C

InChI:

InChI=1/C17H12O3/c1-9-8-19-15-10(2)16-14(7-13(9)15)11-5-3-4-6-12(11)17(18)20-16/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1523 kcal/mol

Physical Properties
Molecular Weight: 264.28 g/mol	logS: -6.45783	SlogP: 4.24924	Reactive groups: 0

Topological Properties
Globularity: 0.0171912	Sterimol/B1: 2.07876	Sterimol/B2: 2.48808	Sterimol/B3: 2.50697
Sterimol/B4: 7.86103	Sterimol/L: 13.7408

Surface and Volume Properties
Accessible surface: 470.075	Positive charged surface: 240.852	Negative charged surface: 212.641	Volume: 248.125
Hydrophobic surface: 409.409	Hydrophilic surface: 60.666

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.