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NCID-ZINC01767839

MMsINC code: MMs02370323

Type: Neutral
Formula: C₈H₆O₄

SMILES:

Oc1cc(ccc1C=O)C(O)=O

InChI:

InChI=1/C8H6O4/c9-4-6-2-1-5(8(11)12)3-7(6)10/h1-4,10H,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6492 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 166.132 g/mol	logS: -0.99844	SlogP: 0.9029	Reactive groups: 1

Topological Properties
Globularity: 0.00580276	Sterimol/B1: 2.097	Sterimol/B2: 2.25141	Sterimol/B3: 2.72171
Sterimol/B4: 4.98884	Sterimol/L: 10.9274

Surface and Volume Properties
Accessible surface: 326.732	Positive charged surface: 184.803	Negative charged surface: 141.929	Volume: 142.875
Hydrophobic surface: 127.863	Hydrophilic surface: 198.869

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02370324
NCID-ZINC01767839