MMsINC Database Search


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MMsINC code: MMs00081024

Type: Ionized
Formula: C₁₁H₈NO₂-

SMILES:

O=C([O-])c1[nH]c(cc1)-c1ccccc1

InChI:

InChI=1/C11H9NO2/c13-11(14)10-7-6-9(12-10)8-4-2-1-3-5-8/h1-7,12H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7614 kcal/mol

Physical Properties
Molecular Weight: 186.19 g/mol	logS: -2.60605	SlogP: 1.0452	Reactive groups: 0

Topological Properties
Globularity: 0.0197539	Sterimol/B1: 2.38775	Sterimol/B2: 2.54881	Sterimol/B3: 3.6495
Sterimol/B4: 4.23208	Sterimol/L: 13.0999

Surface and Volume Properties
Accessible surface: 385.693	Positive charged surface: 175.674	Negative charged surface: 210.018	Volume: 178.75
Hydrophobic surface: 265.643	Hydrophilic surface: 120.05

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:

MMs00081023
ASINEX-ZINC00135489