MMsINC Database Search


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MMsINC code: MMs02144869

Type: Ionized
Formula: C₁₀H₆NO₃-

SMILES:

O=C([O-])c1c2[nH]cc(c2ccc1)C=O

InChI:

InChI=1/C10H7NO3/c12-5-6-4-11-9-7(6)2-1-3-8(9)10(13)14/h1-5,11H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0866 kcal/mol

Physical Properties
Molecular Weight: 188.162 g/mol	logS: -1.91074	SlogP: 0.3439	Reactive groups: 1

Topological Properties
Globularity: 1.3935e-08	Sterimol/B1: 2.09713	Sterimol/B2: 2.09787	Sterimol/B3: 2.52678
Sterimol/B4: 6.47615	Sterimol/L: 11.8059

Surface and Volume Properties
Accessible surface: 352.736	Positive charged surface: 157.213	Negative charged surface: 189.389	Volume: 166.375
Hydrophobic surface: 169.425	Hydrophilic surface: 183.311

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02144868
MAYBRIDGE-ZINC00164975