MMsINC Database Search


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MMsINC code: MMs02364530

Type: Neutral
Formula: C₁₀H₁₃Cl₂NO₂

SMILES:

ClCCN(CCCl)c1cc(O)cc(O)c1

InChI:

InChI=1/C10H13Cl2NO2/c11-1-3-13(4-2-12)8-5-9(14)7-10(15)6-8/h5-7,14-15H,1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5998 kcal/mol

Physical Properties
Molecular Weight: 250.125 g/mol	logS: -2.11895	SlogP: 2.3818	Reactive groups: 1

Topological Properties
Globularity: 0.146137	Sterimol/B1: 2.85991	Sterimol/B2: 3.44384	Sterimol/B3: 4.40179
Sterimol/B4: 6.73468	Sterimol/L: 10.6701

Surface and Volume Properties
Accessible surface: 454.114	Positive charged surface: 232.742	Negative charged surface: 221.372	Volume: 222.125
Hydrophobic surface: 193.796	Hydrophilic surface: 260.318

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: no related molecules available.