MMsINC Database Search


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MMsINC code: MMs00441542

Type: Neutral
Formula: C₁₄H₁₁FO₃

SMILES:

Fc1ccc(cc1)COc1ccc(cc1)C(O)=O

InChI:

InChI=1/C14H11FO3/c15-12-5-1-10(2-6-12)9-18-13-7-3-11(4-8-13)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)=53.7033 kcal/mol

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

Topological Properties
Globularity: 0.0604946	Sterimol/B1: 2.42066	Sterimol/B2: 3.20568	Sterimol/B3: 4.23768
Sterimol/B4: 4.81896	Sterimol/L: 16.1753

Surface and Volume Properties
Accessible surface: 463.428	Positive charged surface: 242.007	Negative charged surface: 221.421	Volume: 226.375
Hydrophobic surface: 357.303	Hydrophilic surface: 106.125

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

MMs00441543
ASINEX-ZINC05996929