MMsINC Database Search


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MMsINC code: MMs03206787

Type: Ionized
Formula: C₆H₁₀FO₅-

SMILES:

FC1OC(CO)C(O)C(O)C1[O-]

InChI:

InChI=1/C6H10FO5/c7-6-5(11)4(10)3(9)2(1-8)12-6/h2-6,8-10H,1H2/q-1/t2-,3-,4+,5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5621 kcal/mol

Physical Properties
Molecular Weight: 181.139 g/mol	logS: 0.6522	SlogP: -1.3861	Reactive groups: 0

Topological Properties
Globularity: 0.161131	Sterimol/B1: 2.74272	Sterimol/B2: 3.17356	Sterimol/B3: 3.62954
Sterimol/B4: 4.74626	Sterimol/L: 10.1401

Surface and Volume Properties
Accessible surface: 322.731	Positive charged surface: 194.381	Negative charged surface: 128.351	Volume: 141.75
Hydrophobic surface: 129.262	Hydrophilic surface: 193.469

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 1	Basic groups: 0
Chiral centers: 5

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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Parent related molecule:

MMs03206786
PUBCHEM-ZINC05131876