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NCID-ZINC01587808

MMsINC code: MMs02243512

Type: Neutral
Formula: C₈H₆O₅

SMILES:

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

InChI:

InChI=1/C8H6O5/c9-4-1-2-5(6(10)3-4)7(11)8(12)13/h1-3,9-10H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.743 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 182.131 g/mol	logS: -0.96173	SlogP: 0.3651	Reactive groups: 0

Topological Properties
Globularity: 0.0116669	Sterimol/B1: 2.097	Sterimol/B2: 2.37293	Sterimol/B3: 2.52268
Sterimol/B4: 5.76844	Sterimol/L: 11.4775

Surface and Volume Properties
Accessible surface: 343.745	Positive charged surface: 192.668	Negative charged surface: 151.077	Volume: 148.25
Hydrophobic surface: 118.99	Hydrophilic surface: 224.755

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02243513
NCID-ZINC01587808