MMsINC Database Search


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MMsINC code: MMs03371556

Type: Ionized
Formula: C₁₆H₁₅O₇-

SMILES:

O1C(C)C2(O)C(CC1CC(=O)[O-])C(=O)c1c(C2=O)c(O)ccc1

InChI:

InChI=1/C16H16O7/c1-7-16(22)10(5-8(23-7)6-12(18)19)14(20)9-3-2-4-11(17)13(9)15(16)21/h2-4,7-8,10,17,22H,5-6H2,1H3,(H,18,19)/p-1/t7-,8+,10-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.394 kcal/mol

Physical Properties
Molecular Weight: 319.289 g/mol	logS: -2.2942	SlogP: -0.5641	Reactive groups: 0

Topological Properties
Globularity: 0.0744893	Sterimol/B1: 2.22864	Sterimol/B2: 2.34198	Sterimol/B3: 4.6144
Sterimol/B4: 6.79869	Sterimol/L: 15.1776

Surface and Volume Properties
Accessible surface: 483.233	Positive charged surface: 259.336	Negative charged surface: 223.897	Volume: 270.625
Hydrophobic surface: 257.849	Hydrophilic surface: 225.384

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 2	Basic groups: 0
Chiral centers: 4

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:

MMs03371555
PUBCHEM-ZINC05752304