MMsINC Database Search


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MMsINC code: MMs02994229

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂O₃

SMILES:

Clc1c(cc(OCC(=O)NNC(=O)c2ccc(Cl)cc2)cc1C)C

InChI:

InChI=1/C17H16Cl2N2O3/c1-10-7-14(8-11(2)16(10)19)24-9-15(22)20-21-17(23)12-3-5-13(18)6-4-12/h3-8H,9H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2136 kcal/mol

Physical Properties
Molecular Weight: 367.232 g/mol	logS: -5.44974	SlogP: 3.45024	Reactive groups: 0

Topological Properties
Globularity: 0.00432689	Sterimol/B1: 2.3633	Sterimol/B2: 2.51126	Sterimol/B3: 2.51204
Sterimol/B4: 6.94349	Sterimol/L: 21.1012

Surface and Volume Properties
Accessible surface: 623.87	Positive charged surface: 295.469	Negative charged surface: 328.401	Volume: 321.125
Hydrophobic surface: 509.551	Hydrophilic surface: 114.319

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.