MMsINC Database Search


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MMsINC code: MMs00408557

Type: Neutral
Formula: C₁₄H₁₁FO₃

SMILES:

Fc1cc(ccc1)COc1cc(ccc1)C(O)=O

InChI:

InChI=1/C14H11FO3/c15-12-5-1-3-10(7-12)9-18-13-6-2-4-11(8-13)14(16)17/h1-8H,9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7072 kcal/mol

Physical Properties
Molecular Weight: 246.237 g/mol	logS: -3.46754	SlogP: 3.3693	Reactive groups: 0

Topological Properties
Globularity: 0.0682384	Sterimol/B1: 2.42455	Sterimol/B2: 3.95528	Sterimol/B3: 4.85658
Sterimol/B4: 5.05633	Sterimol/L: 15.3301

Surface and Volume Properties
Accessible surface: 463.882	Positive charged surface: 240.527	Negative charged surface: 223.355	Volume: 225.625
Hydrophobic surface: 357.556	Hydrophilic surface: 106.326

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00408558
ASINEX-ZINC04943981