MMsINC Database Search


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MMsINC code: MMs02357311

Type: Neutral
Formula: C₁₇H₁₂O₃

SMILES:

O1C(=C\C(=C/c2ccccc2O)\C1=O)c1ccccc1

InChI:

InChI=1/C17H12O3/c18-15-9-5-4-8-13(15)10-14-11-16(20-17(14)19)12-6-2-1-3-7-12/h1-11,18H/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6303 kcal/mol

Physical Properties
Molecular Weight: 264.28 g/mol	logS: -4.72839	SlogP: 3.3735	Reactive groups: 0

Topological Properties
Globularity: 0.0189198	Sterimol/B1: 2.79292	Sterimol/B2: 2.86109	Sterimol/B3: 3.96985
Sterimol/B4: 4.27602	Sterimol/L: 16.3277

Surface and Volume Properties
Accessible surface: 493.841	Positive charged surface: 271.123	Negative charged surface: 222.719	Volume: 254
Hydrophobic surface: 404.462	Hydrophilic surface: 89.379

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.