MMsINC Database Search


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MMsINC code: MMs02248562

Type: Ionized
Formula: C₁₅H₁₈O₇-2

SMILES:

O(C)c1c(OC)cc(cc1OC)CCCC(C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C15H20O7/c1-20-11-7-9(8-12(21-2)13(11)22-3)5-4-6-10(14(16)17)15(18)19/h7-8,10H,4-6H2,1-3H3,(H,16,17)(H,18,19)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7336 kcal/mol

Physical Properties
Molecular Weight: 310.302 g/mol	logS: -2.87055	SlogP: -0.84893	Reactive groups: 0

Topological Properties
Globularity: 0.067729	Sterimol/B1: 2.19199	Sterimol/B2: 3.68664	Sterimol/B3: 3.93152
Sterimol/B4: 9.38008	Sterimol/L: 15.7673

Surface and Volume Properties
Accessible surface: 564.001	Positive charged surface: 380.898	Negative charged surface: 183.103	Volume: 284.25
Hydrophobic surface: 385.779	Hydrophilic surface: 178.222

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02248561
NCID-ZINC01594178