MMsINC Database Search


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MMsINC code: MMs02909513

Type: Ionized
Formula: C₁₂H₁₈Cl₂NO₃+

SMILES:

Clc1cc(Cl)ccc1OCC(O)C[NH+](CCO)C

InChI:

InChI=1/C12H17Cl2NO3/c1-15(4-5-16)7-10(17)8-18-12-3-2-9(13)6-11(12)14/h2-3,6,10,16-17H,4-5,7-8H2,1H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1521 kcal/mol

Physical Properties
Molecular Weight: 295.186 g/mol	logS: -2.37226	SlogP: 0.2401	Reactive groups: 0

Topological Properties
Globularity: 0.0833293	Sterimol/B1: 2.55329	Sterimol/B2: 2.80429	Sterimol/B3: 5.01076
Sterimol/B4: 5.42804	Sterimol/L: 16.1104

Surface and Volume Properties
Accessible surface: 531.281	Positive charged surface: 330.916	Negative charged surface: 200.365	Volume: 265.375
Hydrophobic surface: 429.883	Hydrophilic surface: 101.398

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02909512
PUBCHEM-ZINC02679980