MMsINC Database Search


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MMsINC code: MMs00595000

Type: Neutral
Formula: C₁₁H₁₃Cl₂NO

SMILES:

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

InChI:

InChI=1/C11H13Cl2NO/c1-3-7(2)14-11(15)8-4-5-9(12)10(13)6-8/h4-7H,3H2,1-2H3,(H,14,15)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1546 kcal/mol

Physical Properties
Molecular Weight: 246.137 g/mol	logS: -3.85578	SlogP: 3.5217	Reactive groups: 0

Topological Properties
Globularity: 0.107227	Sterimol/B1: 2.41842	Sterimol/B2: 3.12052	Sterimol/B3: 4.66914
Sterimol/B4: 5.48175	Sterimol/L: 13.5581

Surface and Volume Properties
Accessible surface: 453.196	Positive charged surface: 213.789	Negative charged surface: 239.407	Volume: 223
Hydrophobic surface: 378.958	Hydrophilic surface: 74.238

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.