MMsINC Database Search


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MMsINC code: MMs02172502

Type: Neutral
Formula: C₁₄H₁₇FO₅

SMILES:

FC1C2OC(OCC2OC(OC)C1O)c1ccccc1

InChI:

InChI=1/C14H17FO5/c1-17-14-11(16)10(15)12-9(19-14)7-18-13(20-12)8-5-3-2-4-6-8/h2-6,9-14,16H,7H2,1H3/t9-,10+,11-,12-,13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1749 kcal/mol

Physical Properties
Molecular Weight: 284.283 g/mol	logS: -2.10929	SlogP: 1.6863	Reactive groups: 0

Topological Properties
Globularity: 0.0505603	Sterimol/B1: 2.53946	Sterimol/B2: 3.00657	Sterimol/B3: 3.79956
Sterimol/B4: 5.52987	Sterimol/L: 15.8774

Surface and Volume Properties
Accessible surface: 495.85	Positive charged surface: 349.036	Negative charged surface: 146.814	Volume: 253.75
Hydrophobic surface: 402.8	Hydrophilic surface: 93.05

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.