MMsINC Database Search


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MMsINC code: MMs03537476

Type: Neutral
Formula: C₁₆H₁₁Cl₄NO

SMILES:

Clc1cccc(Cl)c1\C=C/C(=O)NCc1cc(Cl)c(Cl)cc1

InChI:

InChI=1/C16H11Cl4NO/c17-12-2-1-3-13(18)11(12)5-7-16(22)21-9-10-4-6-14(19)15(20)8-10/h1-8H,9H2,(H,21,22)/b7-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4148 kcal/mol

Physical Properties
Molecular Weight: 375.082 g/mol	logS: -6.74189	SlogP: 5.8962	Reactive groups: 0

Topological Properties
Globularity: 0.0850209	Sterimol/B1: 2.70318	Sterimol/B2: 3.04816	Sterimol/B3: 4.98401
Sterimol/B4: 5.99895	Sterimol/L: 16.5814

Surface and Volume Properties
Accessible surface: 575.515	Positive charged surface: 217.129	Negative charged surface: 358.386	Volume: 308.125
Hydrophobic surface: 544.03	Hydrophilic surface: 31.485

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