MMsINC Database Search


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MMsINC code: MMs02249677

Type: Neutral
Formula: C₁₁H₁₁FO₃

SMILES:

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

InChI:

InChI=1/C11H11FO3/c1-7(11(14)15)6-10(13)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,14,15)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2764 kcal/mol

Physical Properties
Molecular Weight: 210.204 g/mol	logS: -1.94622	SlogP: 2.1192	Reactive groups: 0

Topological Properties
Globularity: 0.0409173	Sterimol/B1: 2.44577	Sterimol/B2: 2.52823	Sterimol/B3: 3.5699
Sterimol/B4: 5.11891	Sterimol/L: 13.6334

Surface and Volume Properties
Accessible surface: 405.325	Positive charged surface: 219.647	Negative charged surface: 185.678	Volume: 190.125
Hydrophobic surface: 271.886	Hydrophilic surface: 133.439

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

MMs02249678
NCID-ZINC01595350