MMsINC Database Search


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MMsINC code: MMs03334123

Type: Neutral
Formula: C₁₇H₁₃ClNO₃+

SMILES:

Clc1cc2[N+](=CC(C(O)=O)C(=O)c2cc1)Cc1ccccc1

InChI:

InChI=1/C17H12ClNO3/c18-12-6-7-13-15(8-12)19(9-11-4-2-1-3-5-11)10-14(16(13)20)17(21)22/h1-8,10,14H,9H2/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8619 kcal/mol

Physical Properties
Molecular Weight: 314.748 g/mol	logS: -4.1196	SlogP: 3.4185	Reactive groups: 0

Topological Properties
Globularity: 0.177544	Sterimol/B1: 3.27025	Sterimol/B2: 3.80577	Sterimol/B3: 4.7323
Sterimol/B4: 6.62303	Sterimol/L: 13.5267

Surface and Volume Properties
Accessible surface: 507.943	Positive charged surface: 249.586	Negative charged surface: 258.358	Volume: 278.875
Hydrophobic surface: 370.143	Hydrophilic surface: 137.8

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs03334124
PUBCHEM-ZINC05647254