MMsINC Database Search


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MMsINC code: MMs00054141

Type: Neutral
Formula: C₁₂H₁₅Cl₂NO₂

SMILES:

ClCCN(CCCl)c1ccc(cc1)CC(O)=O

InChI:

InChI=1/C12H15Cl2NO2/c13-5-7-15(8-6-14)11-3-1-10(2-4-11)9-12(16)17/h1-4H,5-9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6169 kcal/mol

Physical Properties
Molecular Weight: 276.163 g/mol	logS: -2.87372	SlogP: 2.59767	Reactive groups: 1

Topological Properties
Globularity: 0.0881148	Sterimol/B1: 3.10294	Sterimol/B2: 3.15181	Sterimol/B3: 4.15345
Sterimol/B4: 7.06967	Sterimol/L: 13.5851

Surface and Volume Properties
Accessible surface: 493.768	Positive charged surface: 255.5	Negative charged surface: 238.268	Volume: 246.75
Hydrophobic surface: 244.262	Hydrophilic surface: 249.506

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00054142
APOLLO-ZINC02565487