MMsINC Database Search


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MMsINC code: MMs00173469

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₄

SMILES:

Clc1cc(NC(=O)COC(=O)c2cccnc2)c(OC)cc1

InChI:

InChI=1/C15H13ClN2O4/c1-21-13-5-4-11(16)7-12(13)18-14(19)9-22-15(20)10-3-2-6-17-8-10/h2-8H,9H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.951 kcal/mol

Physical Properties
Molecular Weight: 320.732 g/mol	logS: -3.28957	SlogP: 2.5391	Reactive groups: 0

Topological Properties
Globularity: 0.0135852	Sterimol/B1: 2.41116	Sterimol/B2: 2.56796	Sterimol/B3: 3.45675
Sterimol/B4: 8.27386	Sterimol/L: 16.9348

Surface and Volume Properties
Accessible surface: 563.142	Positive charged surface: 353.593	Negative charged surface: 209.549	Volume: 282
Hydrophobic surface: 460.705	Hydrophilic surface: 102.437

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.