MMsINC Database Search


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MMsINC code: MMs03081362

Type: Neutral
Formula: C₁₉H₁₉FO₄

SMILES:

Fc1cc(ccc1-c1ccccc1)C(C(OC(OC(=O)C)C)=O)C

InChI:

InChI=1/C19H19FO4/c1-12(19(22)24-14(3)23-13(2)21)16-9-10-17(18(20)11-16)15-7-5-4-6-8-15/h4-12,14H,1-3H3/t12-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0682 kcal/mol

Physical Properties
Molecular Weight: 330.355 g/mol	logS: -5.37468	SlogP: 4.0485	Reactive groups: 0

Topological Properties
Globularity: 0.116153	Sterimol/B1: 2.10036	Sterimol/B2: 3.77161	Sterimol/B3: 4.76629
Sterimol/B4: 8.14896	Sterimol/L: 16.6692

Surface and Volume Properties
Accessible surface: 601.545	Positive charged surface: 345.063	Negative charged surface: 252.282	Volume: 315.375
Hydrophobic surface: 504.945	Hydrophilic surface: 96.6

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.