MMsINC Database Search


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MMsINC code: MMs01341012

Type: Neutral
Formula: C₁₇H₁₅Cl₃N₂O₄

SMILES:

Clc1cc(Cl)cnc1NC(=O)COC(=O)C(Oc1ccc(Cl)cc1)(C)C

InChI:

InChI=1/C17H15Cl3N2O4/c1-17(2,26-12-5-3-10(18)4-6-12)16(24)25-9-14(23)22-15-13(20)7-11(19)8-21-15/h3-8H,9H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.54 kcal/mol

Physical Properties
Molecular Weight: 417.676 g/mol	logS: -5.75027	SlogP: 4.3811	Reactive groups: 0

Topological Properties
Globularity: 0.051243	Sterimol/B1: 1.97138	Sterimol/B2: 3.53828	Sterimol/B3: 4.80892
Sterimol/B4: 7.57594	Sterimol/L: 19.1719

Surface and Volume Properties
Accessible surface: 648.775	Positive charged surface: 297.231	Negative charged surface: 351.544	Volume: 342.125
Hydrophobic surface: 534.103	Hydrophilic surface: 114.672

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.