MMsINC Database Search


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MMsINC code: MMs03806257

Type: Neutral
Formula: C₂₁H₁₅Cl₂NO₃

SMILES:

Clc1cc(C(=O)c2ccccc2)c(OCC(=O)Nc2ccccc2)cc1Cl

InChI:

InChI=1/C21H15Cl2NO3/c22-17-11-16(21(26)14-7-3-1-4-8-14)19(12-18(17)23)27-13-20(25)24-15-9-5-2-6-10-15/h1-12H,13H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.311 kcal/mol

Physical Properties
Molecular Weight: 400.261 g/mol	logS: -6.97308	SlogP: 5.2419	Reactive groups: 0

Topological Properties
Globularity: 0.0676681	Sterimol/B1: 2.56018	Sterimol/B2: 3.16028	Sterimol/B3: 5.35968
Sterimol/B4: 10.8442	Sterimol/L: 16.8943

Surface and Volume Properties
Accessible surface: 647.363	Positive charged surface: 295.97	Negative charged surface: 351.393	Volume: 355.375
Hydrophobic surface: 572.96	Hydrophilic surface: 74.403

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.