MMsINC Database Search


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MMsINC code: MMs00053985

Type: Neutral
Formula: C₁₂H₁₅Cl₂NO

SMILES:

Clc1cccc(C)c1CNC(=O)CCCCl

InChI:

InChI=1/C12H15Cl2NO/c1-9-4-2-5-11(14)10(9)8-15-12(16)6-3-7-13/h2,4-5H,3,6-8H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4832 kcal/mol

Physical Properties
Molecular Weight: 260.164 g/mol	logS: -3.58819	SlogP: 3.55002	Reactive groups: 1

Topological Properties
Globularity: 0.0745372	Sterimol/B1: 2.21955	Sterimol/B2: 3.16242	Sterimol/B3: 3.32785
Sterimol/B4: 7.17905	Sterimol/L: 15.7878

Surface and Volume Properties
Accessible surface: 489.5	Positive charged surface: 251.178	Negative charged surface: 238.322	Volume: 239.75
Hydrophobic surface: 372.553	Hydrophilic surface: 116.947

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.