MMsINC Database Search


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MMsINC code: MMs00541104

Type: Ionized
Formula: C₁₀H₆NO₃-

SMILES:

O=C([O-])c1[nH]c2c(cccc2)c1C=O

InChI:

InChI=1/C10H7NO3/c12-5-7-6-3-1-2-4-8(6)11-9(7)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)=26.9699 kcal/mol

Physical Properties
Molecular Weight: 188.162 g/mol	logS: -2.06366	SlogP: 0.3439	Reactive groups: 1

Topological Properties
Globularity: 0.013402	Sterimol/B1: 2.43177	Sterimol/B2: 2.59126	Sterimol/B3: 3.41282
Sterimol/B4: 4.82221	Sterimol/L: 11.0965

Surface and Volume Properties
Accessible surface: 356.297	Positive charged surface: 159.286	Negative charged surface: 191.447	Volume: 165.875
Hydrophobic surface: 193.124	Hydrophilic surface: 163.173

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:

MMs00541103
CHEMBLOCK-ZINC03913669