MMsINC Database Search


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MMsINC code: MMs00004001

Type: Neutral
Formula: C₉H₆O₆

SMILES:

OC(=O)c1cc(ccc1C(O)=O)C(O)=O

InChI:

InChI=1/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6257 kcal/mol

Physical Properties
Molecular Weight: 210.141 g/mol	logS: -1.29308	SlogP: 0.7812	Reactive groups: 0

Topological Properties
Globularity: 0.0162589	Sterimol/B1: 2.3979	Sterimol/B2: 2.86294	Sterimol/B3: 2.87644
Sterimol/B4: 6.04952	Sterimol/L: 11.3503

Surface and Volume Properties
Accessible surface: 368.205	Positive charged surface: 197.53	Negative charged surface: 170.675	Volume: 167.25
Hydrophobic surface: 103.127	Hydrophilic surface: 265.078

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00004002
ACROSORGANICS-ZINC00105301