MMsINC Database Search


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MMsINC code: MMs02782921

Type: Neutral
Formula: C₁₇H₁₃Cl₃N₂O₂

SMILES:

ClC(Cl)(Cl)C(=O)Nc1cc(ccc1)-c1oc2c(n1)cc(cc2C)C

InChI:

InChI=1/C17H13Cl3N2O2/c1-9-6-10(2)14-13(7-9)22-15(24-14)11-4-3-5-12(8-11)21-16(23)17(18,19)20/h3-8H,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0583 kcal/mol

Physical Properties
Molecular Weight: 383.662 g/mol	logS: -7.94479	SlogP: 5.84024	Reactive groups: 0

Topological Properties
Globularity: 0.0156056	Sterimol/B1: 3.1722	Sterimol/B2: 3.38818	Sterimol/B3: 3.55998
Sterimol/B4: 8.11415	Sterimol/L: 16.7777

Surface and Volume Properties
Accessible surface: 613.278	Positive charged surface: 254.964	Negative charged surface: 358.314	Volume: 320
Hydrophobic surface: 373.916	Hydrophilic surface: 239.362

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.