MMsINC Database Search


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MMsINC code: MMs02355014

Type: Neutral
Formula: C₁₂H₁₂FNO₆

SMILES:

Fc1ccc(OCC(=O)NC(CC(O)=O)C(O)=O)cc1

InChI:

InChI=1/C12H12FNO6/c13-7-1-3-8(4-2-7)20-6-10(15)14-9(12(18)19)5-11(16)17/h1-4,9H,5-6H2,(H,14,15)(H,16,17)(H,18,19)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0911 kcal/mol

Physical Properties
Molecular Weight: 285.227 g/mol	logS: -1.77641	SlogP: 0.2486	Reactive groups: 0

Topological Properties
Globularity: 0.0582669	Sterimol/B1: 2.27256	Sterimol/B2: 3.71393	Sterimol/B3: 4.28088
Sterimol/B4: 5.78081	Sterimol/L: 15.0136

Surface and Volume Properties
Accessible surface: 497.69	Positive charged surface: 272.035	Negative charged surface: 225.655	Volume: 236.375
Hydrophobic surface: 274.922	Hydrophilic surface: 222.768

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02355015
NCID-ZINC01732250