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ACROSORGANICS-ZINC00157437

MMsINC code: MMs00005661

Type: Ionized
Formula: C₉H₇O₃-

SMILES:

O=C(C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C9H8O3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.664 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 163.152 g/mol	logS: -1.927	SlogP: 0.2527	Reactive groups: 0

Topological Properties
Globularity: 0.0823884	Sterimol/B1: 2.23383	Sterimol/B2: 3.56586	Sterimol/B3: 3.62172
Sterimol/B4: 5.27038	Sterimol/L: 9.91092

Surface and Volume Properties
Accessible surface: 332.396	Positive charged surface: 147.799	Negative charged surface: 184.598	Volume: 151.75
Hydrophobic surface: 223.538	Hydrophilic surface: 108.858

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:

MMs00005660
ACROSORGANICS-ZINC00157437