MMsINC Database Search


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MMsINC code: MMs01774969

Type: Neutral
Formula: C₁₅H₁₄ClN₂O₂+

SMILES:

Clc1ccc(cc1)C(=O)C[n+]1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H13ClN2O2/c1-11(19)17-14-6-8-18(9-7-14)10-15(20)12-2-4-13(16)5-3-12/h2-9H,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1828 kcal/mol

Physical Properties
Molecular Weight: 289.742 g/mol	logS: -3.03935	SlogP: 2.7352	Reactive groups: 0

Topological Properties
Globularity: 0.0507917	Sterimol/B1: 2.82873	Sterimol/B2: 3.6103	Sterimol/B3: 3.74193
Sterimol/B4: 4.44318	Sterimol/L: 18.6657

Surface and Volume Properties
Accessible surface: 524.474	Positive charged surface: 291.956	Negative charged surface: 232.519	Volume: 265.625
Hydrophobic surface: 417.296	Hydrophilic surface: 107.178

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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: no related molecules available.