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ACROSORGANICS-ZINC00391887

MMsINC code: MMs00007338

Type: Neutral
Formula: C₉H₈O₄

SMILES:

O(C(=O)c1ccccc1C(O)=O)C

InChI:

InChI=1/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2409 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 180.159 g/mol	logS: -1.73601	SlogP: 1.1714	Reactive groups: 0

Topological Properties
Globularity: 0.03177	Sterimol/B1: 2.21479	Sterimol/B2: 3.22943	Sterimol/B3: 4.20623
Sterimol/B4: 5.56599	Sterimol/L: 11.0769

Surface and Volume Properties
Accessible surface: 362.419	Positive charged surface: 233.434	Negative charged surface: 128.985	Volume: 161.125
Hydrophobic surface: 245.534	Hydrophilic surface: 116.885

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00007339
ACROSORGANICS-ZINC00391887