MMsINC Database Search


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MMsINC code: MMs00002284

Type: Ionized
Formula: C₈H₆NO₃-

SMILES:

o1c2cc([nH]c2cc1C)C(=O)[O-]

InChI:

InChI=1/C8H7NO3/c1-4-2-5-7(12-4)3-6(9-5)8(10)11/h2-3,9H,1H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.5428 kcal/mol

Physical Properties
Molecular Weight: 164.14 g/mol	logS: -1.93839	SlogP: 0.43282	Reactive groups: 0

Topological Properties
Globularity: 0.0123381	Sterimol/B1: 2.37131	Sterimol/B2: 2.37446	Sterimol/B3: 3.46584
Sterimol/B4: 3.90693	Sterimol/L: 11.534

Surface and Volume Properties
Accessible surface: 340.716	Positive charged surface: 160.655	Negative charged surface: 180.062	Volume: 141.5
Hydrophobic surface: 204.42	Hydrophilic surface: 136.296

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00002283
ACDBLOCKS-ZINC04234976