MMsINC Database Search


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MMsINC code: MMs01625466

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO

SMILES:

Clc1cc(ccc1Cl)CC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C16H15Cl2NO/c1-11-2-4-12(5-3-11)10-19-16(20)9-13-6-7-14(17)15(18)8-13/h2-8H,9-10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6141 kcal/mol

Physical Properties
Molecular Weight: 308.208 g/mol	logS: -5.30288	SlogP: 4.42709	Reactive groups: 0

Topological Properties
Globularity: 0.0353682	Sterimol/B1: 2.58297	Sterimol/B2: 3.70018	Sterimol/B3: 3.81844
Sterimol/B4: 4.66276	Sterimol/L: 18.5527

Surface and Volume Properties
Accessible surface: 562.911	Positive charged surface: 276.879	Negative charged surface: 286.032	Volume: 283.75
Hydrophobic surface: 515.402	Hydrophilic surface: 47.509

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.