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ACROSORGANICS-ZINC00080797

MMsINC code: MMs00003802

Type: Ionized
Formula: C₉H₉O₃-

SMILES:

O(CCC(=O)[O-])c1ccccc1

InChI:

InChI=1/C9H10O3/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2961 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 165.168 g/mol	logS: -1.57347	SlogP: 0.2054	Reactive groups: 0

Topological Properties
Globularity: 0.0185589	Sterimol/B1: 2.38248	Sterimol/B2: 2.38472	Sterimol/B3: 3.52782
Sterimol/B4: 4.21185	Sterimol/L: 13.0461

Surface and Volume Properties
Accessible surface: 367.019	Positive charged surface: 197.965	Negative charged surface: 169.053	Volume: 156.75
Hydrophobic surface: 263.905	Hydrophilic surface: 103.114

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00003801
ACROSORGANICS-ZINC00080797