MMsINC Database Search


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MMsINC code: MMs03325157

Type: Ionized
Formula: C₂₁H₁₉ClNO₂-

SMILES:

Clc1c2nc(cc(c2ccc1)C(=O)[O-])-c1ccc(cc1)CCCCC

InChI:

InChI=1/C21H20ClNO2/c1-2-3-4-6-14-9-11-15(12-10-14)19-13-17(21(24)25)16-7-5-8-18(22)20(16)23-19/h5,7-13H,2-4,6H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3094 kcal/mol

Physical Properties
Molecular Weight: 352.841 g/mol	logS: -7.86754	SlogP: 4.65137	Reactive groups: 0

Topological Properties
Globularity: 0.0281712	Sterimol/B1: 2.63275	Sterimol/B2: 4.30734	Sterimol/B3: 5.56531
Sterimol/B4: 5.74216	Sterimol/L: 19.8407

Surface and Volume Properties
Accessible surface: 621.192	Positive charged surface: 327.897	Negative charged surface: 283.321	Volume: 342.25
Hydrophobic surface: 501.59	Hydrophilic surface: 119.602

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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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Parent related molecule:

MMs03325156
PUBCHEM-ZINC05614870