MMsINC Database Search


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MMsINC code: MMs02347723

Type: Neutral
Formula: C₁₁H₁₀NO₂+

SMILES:

OC(=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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8441 kcal/mol

Physical Properties
Molecular Weight: 188.206 g/mol	logS: -1.81244	SlogP: 1.7217	Reactive groups: 0

Topological Properties
Globularity: 0.048298	Sterimol/B1: 2.83094	Sterimol/B2: 2.86842	Sterimol/B3: 3.30003
Sterimol/B4: 6.54801	Sterimol/L: 10.1012

Surface and Volume Properties
Accessible surface: 363.407	Positive charged surface: 224.426	Negative charged surface: 133.416	Volume: 176.375
Hydrophobic surface: 244.24	Hydrophilic surface: 119.167

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

MMs02347724
NCID-ZINC01723454