MMsINC Database Search


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MMsINC code: MMs01353497

Type: Neutral
Formula: C₁₂H₁₃Cl₂NO

SMILES:

Clc1cc(ccc1Cl)C(=O)CN1CCCC1

InChI:

InChI=1/C12H13Cl2NO/c13-10-4-3-9(7-11(10)14)12(16)8-15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0251 kcal/mol

Physical Properties
Molecular Weight: 258.148 g/mol	logS: -3.60864	SlogP: 3.2719	Reactive groups: 0

Topological Properties
Globularity: 0.0453667	Sterimol/B1: 2.48239	Sterimol/B2: 2.70075	Sterimol/B3: 3.44831
Sterimol/B4: 6.20748	Sterimol/L: 14.6939

Surface and Volume Properties
Accessible surface: 459.454	Positive charged surface: 246.585	Negative charged surface: 212.869	Volume: 231.875
Hydrophobic surface: 429.692	Hydrophilic surface: 29.762

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs01353498
ENAMINE-ZINC03291379