MMsINC Database Search


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MMsINC code: MMs01246130

Type: Neutral
Formula: C₂₀H₁₆ClNO₃

SMILES:

Clc1cccc(NC(=O)COC(=O)c2c3c(ccc2)cccc3)c1C

InChI:

InChI=1/C20H16ClNO3/c1-13-17(21)10-5-11-18(13)22-19(23)12-25-20(24)16-9-4-7-14-6-2-3-8-15(14)16/h2-11H,12H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.411 kcal/mol

Physical Properties
Molecular Weight: 353.805 g/mol	logS: -6.53568	SlogP: 4.59712	Reactive groups: 0

Topological Properties
Globularity: 0.0123127	Sterimol/B1: 2.511	Sterimol/B2: 2.55446	Sterimol/B3: 3.50463
Sterimol/B4: 7.21137	Sterimol/L: 19.2991

Surface and Volume Properties
Accessible surface: 603.268	Positive charged surface: 306.508	Negative charged surface: 286.266	Volume: 326
Hydrophobic surface: 536.844	Hydrophilic surface: 66.424

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.