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CHEMBLOCK-ZINC03880836

MMsINC code: MMs00540648

Type: Ionized
Formula: C₇H₆NO₃-

SMILES:

O(C)c1ncc(cc1)C(=O)[O-]

InChI:

InChI=1/C7H7NO3/c1-11-6-3-2-5(4-8-6)7(9)10/h2-4H,1H3,(H,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.666 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 152.129 g/mol	logS: -0.71823	SlogP: -0.5463	Reactive groups: 0

Topological Properties
Globularity: 0.0161225	Sterimol/B1: 2.38817	Sterimol/B2: 2.38878	Sterimol/B3: 3.33424
Sterimol/B4: 4.33337	Sterimol/L: 11.5148

Surface and Volume Properties
Accessible surface: 322.708	Positive charged surface: 199.464	Negative charged surface: 123.244	Volume: 135.625
Hydrophobic surface: 205.251	Hydrophilic surface: 117.457

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

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Parent related molecule:

MMs00540647
CHEMBLOCK-ZINC03880836