MMsINC Database Search


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MMsINC code: MMs00611311

Type: Neutral
Formula: C₁₃H₁₃Cl₂NO

SMILES:

Clc1cccc(Cl)c1\C=C\C(=O)N1CCCC1

InChI:

InChI=1/C13H13Cl2NO/c14-11-4-3-5-12(15)10(11)6-7-13(17)16-8-1-2-9-16/h3-7H,1-2,8-9H2/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9393 kcal/mol

Physical Properties
Molecular Weight: 270.159 g/mol	logS: -3.9518	SlogP: 3.629	Reactive groups: 0

Topological Properties
Globularity: 0.0448731	Sterimol/B1: 2.92388	Sterimol/B2: 3.20948	Sterimol/B3: 3.726
Sterimol/B4: 5.61053	Sterimol/L: 14.4539

Surface and Volume Properties
Accessible surface: 477.296	Positive charged surface: 256.654	Negative charged surface: 220.642	Volume: 242.5
Hydrophobic surface: 441.681	Hydrophilic surface: 35.615

Pharmacophoric Properties
Hydrogen bond donors: 0	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.