MMsINC Database Search


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MMsINC code: MMs02783641

Type: Neutral
Formula: C₁₆H₁₁Cl₃N₂O₂

SMILES:

ClC(Cl)(Cl)C(=O)Nc1cc(ccc1)-c1oc2c(n1)cc(cc2)C

InChI:

InChI=1/C16H11Cl3N2O2/c1-9-5-6-13-12(7-9)21-14(23-13)10-3-2-4-11(8-10)20-15(22)16(17,18)19/h2-8H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3477 kcal/mol

Physical Properties
Molecular Weight: 369.635 g/mol	logS: -7.78432	SlogP: 5.53182	Reactive groups: 0

Topological Properties
Globularity: 0.0132516	Sterimol/B1: 2.94159	Sterimol/B2: 3.76434	Sterimol/B3: 5.68258
Sterimol/B4: 5.75679	Sterimol/L: 17.3469

Surface and Volume Properties
Accessible surface: 586.253	Positive charged surface: 232.138	Negative charged surface: 354.114	Volume: 305.25
Hydrophobic surface: 341.013	Hydrophilic surface: 245.24

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.