MMsINC Database Search


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MMsINC code: MMs00621212

Type: Neutral
Formula: C₁₂H₁₅Cl₂NO

SMILES:

Clc1cc(ccc1Cl)C(=O)NC(CC)CC

InChI:

InChI=1/C12H15Cl2NO/c1-3-9(4-2)15-12(16)8-5-6-10(13)11(14)7-8/h5-7,9H,3-4H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.522 kcal/mol

Physical Properties
Molecular Weight: 260.164 g/mol	logS: -4.05755	SlogP: 3.9118	Reactive groups: 0

Topological Properties
Globularity: 0.114549	Sterimol/B1: 2.37888	Sterimol/B2: 2.48687	Sterimol/B3: 4.83318
Sterimol/B4: 7.00184	Sterimol/L: 13.5717

Surface and Volume Properties
Accessible surface: 470.092	Positive charged surface: 233.912	Negative charged surface: 236.18	Volume: 240.75
Hydrophobic surface: 407.792	Hydrophilic surface: 62.3

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.