MMsINC Database Search


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MMsINC code: MMs01835227

Type: Neutral
Formula: C₁₄H₁₉Cl₃NO₅P

SMILES:

ClC(Cl)(Cl)C(P(OCC)(OCC)=O)NC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C14H19Cl3NO5P/c1-4-22-24(20,23-5-2)13(14(15,16)17)18-12(19)10-6-8-11(21-3)9-7-10/h6-9,13H,4-5H2,1-3H3,(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9594 kcal/mol

Physical Properties
Molecular Weight: 418.641 g/mol	logS: -4.54514	SlogP: 3.7371	Reactive groups: 0

Topological Properties
Globularity: 0.0846098	Sterimol/B1: 3.86659	Sterimol/B2: 4.21801	Sterimol/B3: 5.73921
Sterimol/B4: 6.35835	Sterimol/L: 17.8941

Surface and Volume Properties
Accessible surface: 626.97	Positive charged surface: 334.363	Negative charged surface: 292.607	Volume: 342.5
Hydrophobic surface: 393.529	Hydrophilic surface: 233.441

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.