MMsINC Database Search


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MMsINC code: MMs03357056

Type: Neutral
Formula: C₁₂H₁₃Cl₂NO

SMILES:

Clc1ccccc1\C=C\C(=O)NCCCCl

InChI:

InChI=1/C12H13Cl2NO/c13-8-3-9-15-12(16)7-6-10-4-1-2-5-11(10)14/h1-2,4-7H,3,8-9H2,(H,15,16)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8068 kcal/mol

Physical Properties
Molecular Weight: 258.148 g/mol	logS: -3.73817	SlogP: 3.0983	Reactive groups: 1

Topological Properties
Globularity: 0.00984342	Sterimol/B1: 2.37378	Sterimol/B2: 2.37659	Sterimol/B3: 2.5574
Sterimol/B4: 6.53001	Sterimol/L: 16.9384

Surface and Volume Properties
Accessible surface: 491.568	Positive charged surface: 229.119	Negative charged surface: 262.449	Volume: 237.625
Hydrophobic surface: 367.613	Hydrophilic surface: 123.955

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.