MMsINC Database Search


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MMsINC code: MMs02004721

Type: Neutral
Formula: C₁₄H₁₉Cl₃NO₄P

SMILES:

ClC(Cl)(Cl)C(P(OCC)(OCC)=O)NC(=O)Cc1ccccc1

InChI:

InChI=1/C14H19Cl3NO4P/c1-3-21-23(20,22-4-2)13(14(15,16)17)18-12(19)10-11-8-6-5-7-9-11/h5-9,13H,3-4,10H2,1-2H3,(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1376 kcal/mol

Physical Properties
Molecular Weight: 402.642 g/mol	logS: -4.55623	SlogP: 3.65737	Reactive groups: 0

Topological Properties
Globularity: 0.13614	Sterimol/B1: 2.12024	Sterimol/B2: 4.76749	Sterimol/B3: 5.11978
Sterimol/B4: 7.92322	Sterimol/L: 16.0907

Surface and Volume Properties
Accessible surface: 616.795	Positive charged surface: 319.993	Negative charged surface: 296.802	Volume: 336.625
Hydrophobic surface: 394.665	Hydrophilic surface: 222.13

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.