MMsINC Database Search


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MMsINC code: MMs02364560

Type: Neutral
Formula: C₁₁H₁₅Cl₂NO

SMILES:

Clc1cc(ccc1Cl)CNC(CO)(C)C

InChI:

InChI=1/C11H15Cl2NO/c1-11(2,7-15)14-6-8-3-4-9(12)10(13)5-8/h3-5,14-15H,6-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1282 kcal/mol

Physical Properties
Molecular Weight: 248.153 g/mol	logS: -3.04584	SlogP: 3.1203	Reactive groups: 0

Topological Properties
Globularity: 0.112871	Sterimol/B1: 2.39676	Sterimol/B2: 2.54294	Sterimol/B3: 4.13861
Sterimol/B4: 5.96669	Sterimol/L: 14.2426

Surface and Volume Properties
Accessible surface: 460.652	Positive charged surface: 238.406	Negative charged surface: 222.245	Volume: 229.375
Hydrophobic surface: 365.236	Hydrophilic surface: 95.416

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02364561
NCID-ZINC01755873