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PUBCHEM-ZINC00336548

MMsINC code: MMs02657928

Type: Ionized
Formula: C₉H₉O₃-

SMILES:

Oc1cc(ccc1C)CC(=O)[O-]

InChI:

InChI=1/C9H10O3/c1-6-2-3-7(4-8(6)10)5-9(11)12/h2-4,10H,5H2,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8578 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 165.168 g/mol	logS: -1.47472	SlogP: -0.00701	Reactive groups: 0

Topological Properties
Globularity: 0.0709083	Sterimol/B1: 2.99216	Sterimol/B2: 3.14003	Sterimol/B3: 3.63877
Sterimol/B4: 4.41595	Sterimol/L: 10.6399

Surface and Volume Properties
Accessible surface: 355.987	Positive charged surface: 188.682	Negative charged surface: 167.304	Volume: 157.25
Hydrophobic surface: 225.244	Hydrophilic surface: 130.743

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs02657927
PUBCHEM-ZINC00336548