MMsINC Database Search


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MMsINC code: MMs00760281

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₄

SMILES:

Clc1cc([N+](=O)[O-])c(NC(=O)c2ccccc2OCC)cc1

InChI:

InChI=1/C15H13ClN2O4/c1-2-22-14-6-4-3-5-11(14)15(19)17-12-8-7-10(16)9-13(12)18(20)21/h3-9H,2H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9511 kcal/mol

Physical Properties
Molecular Weight: 320.732 g/mol	logS: -5.25698	SlogP: 3.8992	Reactive groups: 0

Topological Properties
Globularity: 0.0264895	Sterimol/B1: 1.969	Sterimol/B2: 2.61704	Sterimol/B3: 3.16549
Sterimol/B4: 8.70725	Sterimol/L: 14.4391

Surface and Volume Properties
Accessible surface: 531.864	Positive charged surface: 254.707	Negative charged surface: 277.157	Volume: 274.875
Hydrophobic surface: 415.225	Hydrophilic surface: 116.639

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.