MMsINC Database Search


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MMsINC code: MMs01013553

Type: Neutral
Formula: C₁₆H₁₄Cl₂N₂O₂

SMILES:

Clc1ccccc1NC(=O)N1CC(Oc2c1cc(Cl)cc2)C

InChI:

InChI=1/C16H14Cl2N2O2/c1-10-9-20(14-8-11(17)6-7-15(14)22-10)16(21)19-13-5-3-2-4-12(13)18/h2-8,10H,9H2,1H3,(H,19,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5788 kcal/mol

Physical Properties
Molecular Weight: 337.206 g/mol	logS: -5.14107	SlogP: 4.8128	Reactive groups: 0

Topological Properties
Globularity: 0.0332795	Sterimol/B1: 2.13505	Sterimol/B2: 2.65557	Sterimol/B3: 3.56828
Sterimol/B4: 10.0942	Sterimol/L: 14.6201

Surface and Volume Properties
Accessible surface: 544.481	Positive charged surface: 264.659	Negative charged surface: 279.823	Volume: 290.125
Hydrophobic surface: 496.409	Hydrophilic surface: 48.072

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.