MMsINC Database Search


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MMsINC code: MMs03020976

Type: Neutral
Formula: C₁₁H₁₃Cl₂NO

SMILES:

Clc1ccccc1CCNC(=O)C(Cl)C

InChI:

InChI=1/C11H13Cl2NO/c1-8(12)11(15)14-7-6-9-4-2-3-5-10(9)13/h2-5,8H,6-7H2,1H3,(H,14,15)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0736 kcal/mol

Physical Properties
Molecular Weight: 246.137 g/mol	logS: -3.41926	SlogP: 3.04587	Reactive groups: 0

Topological Properties
Globularity: 0.059675	Sterimol/B1: 2.71152	Sterimol/B2: 3.08606	Sterimol/B3: 3.77889
Sterimol/B4: 5.31863	Sterimol/L: 14.6597

Surface and Volume Properties
Accessible surface: 461.196	Positive charged surface: 220.347	Negative charged surface: 240.848	Volume: 221.625
Hydrophobic surface: 330.821	Hydrophilic surface: 130.375

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.