MMsINC Database Search


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MMsINC code: MMs01535687

Type: Neutral
Formula: C₁₃H₁₀FO₃-

SMILES:

Fc1ccccc1-c1oc(cc1)CCC(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6493 kcal/mol

Physical Properties
Molecular Weight: 233.218 g/mol	logS: -3.99985	SlogP: 1.76817	Reactive groups: 0

Topological Properties
Globularity: 0.0350399	Sterimol/B1: 2.56306	Sterimol/B2: 2.82799	Sterimol/B3: 3.26795
Sterimol/B4: 6.39355	Sterimol/L: 13.8318

Surface and Volume Properties
Accessible surface: 445.748	Positive charged surface: 229.909	Negative charged surface: 215.839	Volume: 210.875
Hydrophobic surface: 346.448	Hydrophilic surface: 99.3

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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

MMs01535688
ENAMINE-ZINC04218682