MMsINC Database Search


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MMsINC code: MMs03089579

Type: Ionized
Formula: C₁₃H₂₃O₇-

SMILES:

O1C(CO)C(O)C(O)C([O-])C1OC(=O)CCCCCC

InChI:

InChI=1/C13H23O7/c1-2-3-4-5-6-9(15)20-13-12(18)11(17)10(16)8(7-14)19-13/h8,10-14,16-17H,2-7H2,1H3/q-1/t8-,10-,11+,12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3003 kcal/mol

Physical Properties
Molecular Weight: 291.32 g/mol	logS: -1.70229	SlogP: -0.2619	Reactive groups: 1

Topological Properties
Globularity: 0.0284592	Sterimol/B1: 2.83792	Sterimol/B2: 3.1689	Sterimol/B3: 4.72266
Sterimol/B4: 5.41509	Sterimol/L: 18.1866

Surface and Volume Properties
Accessible surface: 557.496	Positive charged surface: 393.273	Negative charged surface: 164.222	Volume: 269.875
Hydrophobic surface: 350.178	Hydrophilic surface: 207.318

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

MMs03089578
PUBCHEM-ZINC04095851