MMsINC Database Search


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MMsINC code: MMs02904438

Type: Ionized
Formula: C₁₁H₈NO₃-

SMILES:

O=C(C(=O)[O-])c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C11H9NO3/c1-12-6-8(10(13)11(14)15)7-4-2-3-5-9(7)12/h2-6H,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3823 kcal/mol

Physical Properties
Molecular Weight: 202.189 g/mol	logS: -2.12999	SlogP: 0.4701	Reactive groups: 0

Topological Properties
Globularity: 0.0244714	Sterimol/B1: 2.13373	Sterimol/B2: 2.57946	Sterimol/B3: 2.74996
Sterimol/B4: 7.41749	Sterimol/L: 11.9795

Surface and Volume Properties
Accessible surface: 384.968	Positive charged surface: 189.655	Negative charged surface: 190.029	Volume: 185.125
Hydrophobic surface: 246.888	Hydrophilic surface: 138.08

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

search links for this molecule:

Parent related molecule:

MMs02904437
PUBCHEM-ZINC02583621