MMsINC Database Search


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MMsINC code: MMs00712510

Type: Neutral
Formula: C₁₇H₁₃FO₄

SMILES:

Fc1ccc(OC2=COc3c(cc(CC)c(O)c3)C2=O)cc1

InChI:

InChI=1/C17H13FO4/c1-2-10-7-13-15(8-14(10)19)21-9-16(17(13)20)22-12-5-3-11(18)4-6-12/h3-9,19H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2667 kcal/mol

Physical Properties
Molecular Weight: 300.285 g/mol	logS: -4.90925	SlogP: 3.58917	Reactive groups: 1

Topological Properties
Globularity: 0.0552754	Sterimol/B1: 2.94125	Sterimol/B2: 3.34662	Sterimol/B3: 4.55543
Sterimol/B4: 5.15106	Sterimol/L: 16.8099

Surface and Volume Properties
Accessible surface: 513.077	Positive charged surface: 278.263	Negative charged surface: 234.814	Volume: 267.25
Hydrophobic surface: 408.686	Hydrophilic surface: 104.391

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.