MMsINC Database Search


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MMsINC code: MMs02226415

Type: Neutral
Formula: C₁₁H₉FO₄

SMILES:

Fc1ccccc1C1OC(=O)CC1C(O)=O

InChI:

InChI=1/C11H9FO4/c12-8-4-2-1-3-6(8)10-7(11(14)15)5-9(13)16-10/h1-4,7,10H,5H2,(H,14,15)/t7-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6475 kcal/mol

Physical Properties
Molecular Weight: 224.187 g/mol	logS: -1.84467	SlogP: 1.61	Reactive groups: 0

Topological Properties
Globularity: 0.215997	Sterimol/B1: 2.30175	Sterimol/B2: 3.1576	Sterimol/B3: 4.14735
Sterimol/B4: 5.71032	Sterimol/L: 11.255

Surface and Volume Properties
Accessible surface: 376.937	Positive charged surface: 201.374	Negative charged surface: 175.563	Volume: 187
Hydrophobic surface: 242.044	Hydrophilic surface: 134.893

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02226416
NCID-ZINC01564801