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CHEMDIV-ZINC04815279

MMsINC code: MMs00958165

Type: Ionized
Formula: C₂₂H₂₀ClN₂O₃-

SMILES:

Clc1cccc(NC(=O)Cn2c(ccc2CCC(=O)[O-])-c2ccccc2)c1C

InChI:

InChI=1/C22H21ClN2O3/c1-15-18(23)8-5-9-19(15)24-21(26)14-25-17(11-13-22(27)28)10-12-20(25)16-6-3-2-4-7-16/h2-10,12H,11,13-14H2,1H3,(H,24,26)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1566 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.866 g/mol	logS: -5.33464	SlogP: 3.70449	Reactive groups: 0

Topological Properties
Globularity: 0.196435	Sterimol/B1: 2.01403	Sterimol/B2: 6.54629	Sterimol/B3: 6.85975
Sterimol/B4: 7.942	Sterimol/L: 15.1153

Surface and Volume Properties
Accessible surface: 663.018	Positive charged surface: 337.228	Negative charged surface: 325.79	Volume: 376.125
Hydrophobic surface: 552.232	Hydrophilic surface: 110.786

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00958164
CHEMDIV-ZINC04815279