MMsINC Database Search


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MMsINC code: MMs00793461

Type: Neutral
Formula: C₁₆H₁₇Cl₂NO

SMILES:

Clc1c(cccc1Cl)CNC(C(O)c1ccccc1)C

InChI:

InChI=1/C16H17Cl2NO/c1-11(16(20)12-6-3-2-4-7-12)19-10-13-8-5-9-14(17)15(13)18/h2-9,11,16,19-20H,10H2,1H3/t11-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1376 kcal/mol

Physical Properties
Molecular Weight: 310.224 g/mol	logS: -4.48653	SlogP: 4.567	Reactive groups: 0

Topological Properties
Globularity: 0.0534174	Sterimol/B1: 2.00625	Sterimol/B2: 2.74301	Sterimol/B3: 4.23268
Sterimol/B4: 6.60036	Sterimol/L: 16.3343

Surface and Volume Properties
Accessible surface: 530.22	Positive charged surface: 248.318	Negative charged surface: 281.902	Volume: 288.5
Hydrophobic surface: 466.63	Hydrophilic surface: 63.59

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

MMs00793462
CHEMBRIDGE-ZINC04821271