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NANOSIN-ZINC03954466

MMsINC code: MMs02204075

Type: Neutral
Formula: C₇H₈NO₂+

SMILES:

OC(=O)C[n+]1ccccc1

InChI:

InChI=1/C7H7NO2/c9-7(10)6-8-4-2-1-3-5-8/h1-5H,6H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3351 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 138.146 g/mol	logS: 0.0078	SlogP: 0.3251	Reactive groups: 0

Topological Properties
Globularity: 0.111883	Sterimol/B1: 2.99471	Sterimol/B2: 3.15926	Sterimol/B3: 3.62275
Sterimol/B4: 3.62278	Sterimol/L: 10.5855

Surface and Volume Properties
Accessible surface: 315.663	Positive charged surface: 210.596	Negative charged surface: 105.067	Volume: 131.5
Hydrophobic surface: 188.448	Hydrophilic surface: 127.215

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02204076
NANOSIN-ZINC03954466