MMsINC Database Search


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MMsINC code: MMs03547036

Type: Ionized
Formula: C₁₄H₈O₅-2

SMILES:

Oc1c(cc2c(cccc2)c1\C=C\C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C14H10O5/c15-12(16)6-5-10-9-4-2-1-3-8(9)7-11(13(10)17)14(18)19/h1-7,17H,(H,15,16)(H,18,19)/p-2/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4414 kcal/mol

Physical Properties
Molecular Weight: 256.213 g/mol	logS: -3.86633	SlogP: -0.328	Reactive groups: 0

Topological Properties
Globularity: 0.0487508	Sterimol/B1: 2.47115	Sterimol/B2: 2.82674	Sterimol/B3: 3.14058
Sterimol/B4: 8.97549	Sterimol/L: 12.5608

Surface and Volume Properties
Accessible surface: 439.987	Positive charged surface: 182.721	Negative charged surface: 247.82	Volume: 222.375
Hydrophobic surface: 225.466	Hydrophilic surface: 214.521

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03547035
PUBCHEM-ZINC06117999