MMsINC Database Search


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MMsINC code: MMs00665968

Type: Neutral
Formula: C₁₇H₁₅Cl₃N₂O₃

SMILES:

Clc1cc(NC(=O)CCN2C(=O)C3C(CC=C(Cl)C3)C2=O)ccc1Cl

InChI:

InChI=1/C17H15Cl3N2O3/c18-9-1-3-11-12(7-9)17(25)22(16(11)24)6-5-15(23)21-10-2-4-13(19)14(20)8-10/h1-2,4,8,11-12H,3,5-7H2,(H,21,23)/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6406 kcal/mol

Physical Properties
Molecular Weight: 401.677 g/mol	logS: -4.30249	SlogP: 3.9486	Reactive groups: 0

Topological Properties
Globularity: 0.0436848	Sterimol/B1: 2.97009	Sterimol/B2: 3.28458	Sterimol/B3: 3.7654
Sterimol/B4: 5.10008	Sterimol/L: 20.4722

Surface and Volume Properties
Accessible surface: 613.082	Positive charged surface: 274.084	Negative charged surface: 338.998	Volume: 328
Hydrophobic surface: 489.37	Hydrophilic surface: 123.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.