MMsINC Database Search


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MMsINC code: MMs02768910

Type: Neutral
Formula: C₁₁H₁₁Cl₂NO

SMILES:

Clc1cc(Cl)ccc1\C=C\C(=O)NCC

InChI:

InChI=1/C11H11Cl2NO/c1-2-14-11(15)6-4-8-3-5-9(12)7-10(8)13/h3-7H,2H2,1H3,(H,14,15)/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5791 kcal/mol

Physical Properties
Molecular Weight: 244.121 g/mol	logS: -3.83262	SlogP: 3.1427	Reactive groups: 0

Topological Properties
Globularity: 0.00892261	Sterimol/B1: 2.37549	Sterimol/B2: 2.3772	Sterimol/B3: 3.40751
Sterimol/B4: 5.67283	Sterimol/L: 15.9215

Surface and Volume Properties
Accessible surface: 458.63	Positive charged surface: 205.092	Negative charged surface: 253.538	Volume: 219.5
Hydrophobic surface: 382.444	Hydrophilic surface: 76.186

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.