MMsINC Database Search


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MMsINC code: MMs03544240

Type: Neutral
Formula: C₁₇H₁₂O₃

SMILES:

O\1c2c(ccc(O)c2)C(=O)/C/1=C/C=C\c1ccccc1

InChI:

InChI=1/C17H12O3/c18-13-9-10-14-16(11-13)20-15(17(14)19)8-4-7-12-5-2-1-3-6-12/h1-11,18H/b7-4-,15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0966 kcal/mol

Physical Properties
Molecular Weight: 264.28 g/mol	logS: -5.00581	SlogP: 3.5646	Reactive groups: 1

Topological Properties
Globularity: 0.0171781	Sterimol/B1: 2.72639	Sterimol/B2: 2.73684	Sterimol/B3: 2.81302
Sterimol/B4: 5.77494	Sterimol/L: 16.2453

Surface and Volume Properties
Accessible surface: 499.424	Positive charged surface: 271.684	Negative charged surface: 227.74	Volume: 252.375
Hydrophobic surface: 404.422	Hydrophilic surface: 95.002

Pharmacophoric Properties
Hydrogen bond donors: 1	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.