MMsINC Database Search


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MMsINC code: MMs00086782

Type: Neutral
Formula: C₁₃H₁₁FO₃

SMILES:

Fc1ccc(cc1)C(CC(O)=O)c1occc1

InChI:

InChI=1/C13H11FO3/c14-10-5-3-9(4-6-10)11(8-13(15)16)12-2-1-7-17-12/h1-7,11H,8H2,(H,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0178 kcal/mol

Physical Properties
Molecular Weight: 234.226 g/mol	logS: -2.98668	SlogP: 3.0253	Reactive groups: 0

Topological Properties
Globularity: 0.263166	Sterimol/B1: 3.31045	Sterimol/B2: 3.45694	Sterimol/B3: 4.04857
Sterimol/B4: 6.43069	Sterimol/L: 11.5295

Surface and Volume Properties
Accessible surface: 434.458	Positive charged surface: 224.238	Negative charged surface: 210.221	Volume: 213
Hydrophobic surface: 347.342	Hydrophilic surface: 87.116

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

MMs00086783
ASINEX-ZINC00182804