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ACROSORGANICS-ZINC00388544

MMsINC code: MMs00007055

Type: Neutral
Formula: C₇H₆O₄

SMILES:

Oc1cc(O)ccc1C(O)=O

InChI:

InChI=1/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.95 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 154.121 g/mol	logS: -0.63038	SlogP: 0.796	Reactive groups: 0

Topological Properties
Globularity: 0.0147034	Sterimol/B1: 2.097	Sterimol/B2: 2.3427	Sterimol/B3: 2.43319
Sterimol/B4: 5.43092	Sterimol/L: 10.3539

Surface and Volume Properties
Accessible surface: 313.036	Positive charged surface: 184.572	Negative charged surface: 128.464	Volume: 128.875
Hydrophobic surface: 128.708	Hydrophilic surface: 184.328

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00007056
ACROSORGANICS-ZINC00388544