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NCID-ZINC01691422

MMsINC code: MMs02323499

Type: Ionized
Formula: C₈H₈NO₃-

SMILES:

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

InChI:

InChI=1/C8H9NO3/c1-9-5-2-3-6(8(11)12)7(10)4-5/h2-4,9-10H,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.7965 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 166.156 g/mol	logS: -1.04924	SlogP: -0.2026	Reactive groups: 0

Topological Properties
Globularity: 0.0122691	Sterimol/B1: 2.37907	Sterimol/B2: 2.37914	Sterimol/B3: 3.67211
Sterimol/B4: 4.07595	Sterimol/L: 11.641

Surface and Volume Properties
Accessible surface: 338.464	Positive charged surface: 200.357	Negative charged surface: 138.107	Volume: 149.25
Hydrophobic surface: 200.26	Hydrophilic surface: 138.204

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

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Parent related molecule:

MMs02323498
NCID-ZINC01691422