MMsINC Database Search


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MMsINC code: MMs02279927

Type: Ionized
Formula: C₁₅H₉O₅-

SMILES:

Oc1c2c(cc(c1)C(=O)[O-])Cc1c(C2=O)c(O)ccc1

InChI:

InChI=1/C15H10O5/c16-10-3-1-2-7-4-8-5-9(15(19)20)6-11(17)13(8)14(18)12(7)10/h1-3,5-6,16-17H,4H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8578 kcal/mol

Physical Properties
Molecular Weight: 269.232 g/mol	logS: -3.43452	SlogP: 0.59647	Reactive groups: 0

Topological Properties
Globularity: 0.00596153	Sterimol/B1: 2.37368	Sterimol/B2: 2.37786	Sterimol/B3: 3.14741
Sterimol/B4: 5.89918	Sterimol/L: 14.1753

Surface and Volume Properties
Accessible surface: 435.033	Positive charged surface: 213.294	Negative charged surface: 221.74	Volume: 230.125
Hydrophobic surface: 253.783	Hydrophilic surface: 181.25

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs02279926
NCID-ZINC01636654