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ACROSORGANICS-ZINC00388239

MMsINC code: MMs00006915

Type: Ionized
Formula: C₉H₉O₂-

SMILES:

O=C([O-])c1ccc(cc1C)C

InChI:

InChI=1/C9H10O2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7955 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 149.169 g/mol	logS: -2.56257	SlogP: 0.66694	Reactive groups: 0

Topological Properties
Globularity: 0.0382966	Sterimol/B1: 2.39383	Sterimol/B2: 2.51933	Sterimol/B3: 3.83407
Sterimol/B4: 4.60483	Sterimol/L: 10.4168

Surface and Volume Properties
Accessible surface: 332.474	Positive charged surface: 172.887	Negative charged surface: 159.587	Volume: 151
Hydrophobic surface: 254.702	Hydrophilic surface: 77.772

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00006914
ACROSORGANICS-ZINC00388239