MMsINC Database Search


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MMsINC code: MMs00283996

Type: Neutral
Formula: C₁₄H₁₂NO₃+

SMILES:

OC(=O)c1ccc[n+](c1)CC(=O)c1ccccc1

InChI:

InChI=1/C14H11NO3/c16-13(11-5-2-1-3-6-11)10-15-8-4-7-12(9-15)14(17)18/h1-9H,10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6493 kcal/mol

Physical Properties
Molecular Weight: 242.254 g/mol	logS: -2.06501	SlogP: 1.8216	Reactive groups: 0

Topological Properties
Globularity: 0.0858261	Sterimol/B1: 3.52436	Sterimol/B2: 3.81783	Sterimol/B3: 3.95043
Sterimol/B4: 4.74387	Sterimol/L: 15.0951

Surface and Volume Properties
Accessible surface: 465.242	Positive charged surface: 273.046	Negative charged surface: 192.196	Volume: 230.5
Hydrophobic surface: 315.706	Hydrophilic surface: 149.536

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00283997
ASINEX-ZINC03037738