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ACROSORGANICS-ZINC00001688

MMsINC code: MMs00002637

Type: Ionized
Formula: C₇H₆NO₃-

SMILES:

Oc1ccc(N)cc1C(=O)[O-]

InChI:

InChI=1/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.56723 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 152.129 g/mol	logS: -0.97366	SlogP: -0.6621	Reactive groups: 0

Topological Properties
Globularity: 2.84781e-08	Sterimol/B1: 2.09733	Sterimol/B2: 2.09734	Sterimol/B3: 3.1384
Sterimol/B4: 5.55809	Sterimol/L: 9.95792

Surface and Volume Properties
Accessible surface: 305.069	Positive charged surface: 154.819	Negative charged surface: 150.251	Volume: 131.25
Hydrophobic surface: 129.727	Hydrophilic surface: 175.342

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00002636
ACROSORGANICS-ZINC00001688