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ACROSORGANICS-ZINC00088619

MMsINC code: MMs00003912

Type: Ionized
Formula: C₇H₆NO₃-

SMILES:

Oc1c(cccc1N)C(=O)[O-]

InChI:

InChI=1/C7H7NO3/c8-5-3-1-2-4(6(5)9)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)=16.8064 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: 2.03011e-08	Sterimol/B1: 2.09715	Sterimol/B2: 2.09767	Sterimol/B3: 2.55721
Sterimol/B4: 5.88499	Sterimol/L: 9.94603

Surface and Volume Properties
Accessible surface: 303.555	Positive charged surface: 158.63	Negative charged surface: 144.925	Volume: 131
Hydrophobic surface: 136.755	Hydrophilic surface: 166.8

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:

MMs00003911
ACROSORGANICS-ZINC00088619