MMsINC Database Search


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MMsINC code: MMs00458515

Type: Neutral
Formula: C₁₄H₁₇FO₄

SMILES:

FC1CC(OC1OC)COC(=O)c1ccc(cc1)C

InChI:

InChI=1/C14H17FO4/c1-9-3-5-10(6-4-9)13(16)18-8-11-7-12(15)14(17-2)19-11/h3-6,11-12,14H,7-8H2,1-2H3/t11-,12+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4144 kcal/mol

Physical Properties
Molecular Weight: 268.284 g/mol	logS: -3.08084	SlogP: 2.67122	Reactive groups: 0

Topological Properties
Globularity: 0.038795	Sterimol/B1: 2.97109	Sterimol/B2: 3.26078	Sterimol/B3: 4.17302
Sterimol/B4: 5.56006	Sterimol/L: 15.6119

Surface and Volume Properties
Accessible surface: 527.473	Positive charged surface: 359.491	Negative charged surface: 167.981	Volume: 252.625
Hydrophobic surface: 439.024	Hydrophilic surface: 88.449

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.