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NCID-ZINC01723454

MMsINC code: MMs02347724

Type: Ionized
Formula: C₁₁H₉NO₂

SMILES:

O=C([O-])c1c2[n+](cccc2ccc1)C

InChI:

InChI=1/C11H9NO2/c1-12-7-3-5-8-4-2-6-9(10(8)12)11(13)14/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5083 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 187.198 g/mol	logS: -2.07289	SlogP: 0.387	Reactive groups: 0

Topological Properties
Globularity: 0.0452637	Sterimol/B1: 2.17534	Sterimol/B2: 3.40238	Sterimol/B3: 3.60812
Sterimol/B4: 6.42402	Sterimol/L: 10.096

Surface and Volume Properties
Accessible surface: 360.803	Positive charged surface: 205.365	Negative charged surface: 150.67	Volume: 178.125
Hydrophobic surface: 248.488	Hydrophilic surface: 112.315

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 1
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:

MMs02347723
NCID-ZINC01723454