MMsINC Database Search


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MMsINC code: MMs02700408

Type: Neutral
Formula: C₁₅H₉FO₃

SMILES:

Fc1cc(ccc1)\C=C/1\Oc2c(ccc(O)c2)C\1=O

InChI:

InChI=1/C15H9FO3/c16-10-3-1-2-9(6-10)7-14-15(18)12-5-4-11(17)8-13(12)19-14/h1-8,17H/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5238 kcal/mol

Physical Properties
Molecular Weight: 256.232 g/mol	logS: -4.48152	SlogP: 3.1475	Reactive groups: 1

Topological Properties
Globularity: 0.0280526	Sterimol/B1: 2.20179	Sterimol/B2: 2.56169	Sterimol/B3: 3.42918
Sterimol/B4: 5.46928	Sterimol/L: 14.867

Surface and Volume Properties
Accessible surface: 450.161	Positive charged surface: 239.89	Negative charged surface: 210.272	Volume: 227.25
Hydrophobic surface: 373.261	Hydrophilic surface: 76.9

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.