MMsINC Database Search


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MMsINC code: MMs00729852

Type: Neutral
Formula: C₁₉H₁₈ClNO₄

SMILES:

Clc1cc(Cc2ccccc2)c(OCCON2C(=O)CCC2=O)cc1

InChI:

InChI=1/C19H18ClNO4/c20-16-6-7-17(15(13-16)12-14-4-2-1-3-5-14)24-10-11-25-21-18(22)8-9-19(21)23/h1-7,13H,8-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4721 kcal/mol

Physical Properties
Molecular Weight: 359.809 g/mol	logS: -4.59361	SlogP: 3.39017	Reactive groups: 0

Topological Properties
Globularity: 0.0849485	Sterimol/B1: 2.22693	Sterimol/B2: 2.30398	Sterimol/B3: 5.06867
Sterimol/B4: 9.33532	Sterimol/L: 15.9568

Surface and Volume Properties
Accessible surface: 600.401	Positive charged surface: 325.034	Negative charged surface: 275.367	Volume: 329.5
Hydrophobic surface: 514.622	Hydrophilic surface: 85.779

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.