MMsINC Database Search


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MMsINC code: MMs02955280

Type: Neutral
Formula: C₁₇H₁₃Cl₄NO₃

SMILES:

Clc1c(CNC(=O)c2ccccc2Cl)c(OC(=O)CC)c(Cl)cc1Cl

InChI:

InChI=1/C17H13Cl4NO3/c1-2-14(23)25-16-10(15(21)12(19)7-13(16)20)8-22-17(24)9-5-3-4-6-11(9)18/h3-7H,2,8H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4396 kcal/mol

Physical Properties
Molecular Weight: 421.107 g/mol	logS: -6.79136	SlogP: 5.812	Reactive groups: 0

Topological Properties
Globularity: 0.171607	Sterimol/B1: 2.4032	Sterimol/B2: 4.10375	Sterimol/B3: 4.93602
Sterimol/B4: 9.59067	Sterimol/L: 14.3615

Surface and Volume Properties
Accessible surface: 598.235	Positive charged surface: 227.524	Negative charged surface: 370.711	Volume: 339.875
Hydrophobic surface: 533.974	Hydrophilic surface: 64.261

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.