MMsINC Database Search


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MMsINC code: MMs01434253

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₄

SMILES:

Clc1ccc(nc1)NC(=O)COC(=O)c1cc(OC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3947 kcal/mol

Physical Properties
Molecular Weight: 320.732 g/mol	logS: -3.60083	SlogP: 2.5391	Reactive groups: 0

Topological Properties
Globularity: 0.00391005	Sterimol/B1: 2.3579	Sterimol/B2: 2.48824	Sterimol/B3: 4.10468
Sterimol/B4: 4.36655	Sterimol/L: 20.0149

Surface and Volume Properties
Accessible surface: 575.236	Positive charged surface: 343.977	Negative charged surface: 231.259	Volume: 279.625
Hydrophobic surface: 458.503	Hydrophilic surface: 116.733

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.