MMsINC Database Search


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MMsINC code: MMs02860606

Type: Neutral
Formula: C₁₁H₁₁Cl₂NO

SMILES:

Clc1ccc(cc1)\C=C\C(=O)NCCCl

InChI:

InChI=1/C11H11Cl2NO/c12-7-8-14-11(15)6-3-9-1-4-10(13)5-2-9/h1-6H,7-8H2,(H,14,15)/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1387 kcal/mol

Physical Properties
Molecular Weight: 244.121 g/mol	logS: -3.5364	SlogP: 2.7082	Reactive groups: 1

Topological Properties
Globularity: 0.00870343	Sterimol/B1: 2.37375	Sterimol/B2: 2.37662	Sterimol/B3: 2.55488
Sterimol/B4: 5.30761	Sterimol/L: 17.1528

Surface and Volume Properties
Accessible surface: 466.3	Positive charged surface: 205.118	Negative charged surface: 261.182	Volume: 220
Hydrophobic surface: 344.598	Hydrophilic surface: 121.702

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.