MMsINC Database Search


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MMsINC code: MMs02377213

Type: Neutral
Formula: C₁₂H₁₅Cl₂NO

SMILES:

Clc1cc(Cl)ccc1C(O)C1NCCCC1

InChI:

InChI=1/C12H15Cl2NO/c13-8-4-5-9(10(14)7-8)12(16)11-3-1-2-6-15-11/h4-5,7,11-12,15-16H,1-3,6H2/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8101 kcal/mol

Physical Properties
Molecular Weight: 260.164 g/mol	logS: -3.14557	SlogP: 3.2644	Reactive groups: 0

Topological Properties
Globularity: 0.123849	Sterimol/B1: 2.37189	Sterimol/B2: 3.62153	Sterimol/B3: 4.75428
Sterimol/B4: 4.95455	Sterimol/L: 13.3281

Surface and Volume Properties
Accessible surface: 439.933	Positive charged surface: 236.303	Negative charged surface: 203.63	Volume: 231.875
Hydrophobic surface: 402.292	Hydrophilic surface: 37.641

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02377214
NCID-ZINC01873710