MMsINC Database Search


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MMsINC code: MMs01530327

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₄

SMILES:

Clc1ccccc1CNC(=O)COc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H13ClN2O4/c16-14-4-2-1-3-11(14)9-17-15(19)10-22-13-7-5-12(6-8-13)18(20)21/h1-8H,9-10H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0275 kcal/mol

Physical Properties
Molecular Weight: 320.732 g/mol	logS: -4.90025	SlogP: 3.2098	Reactive groups: 0

Topological Properties
Globularity: 0.0391466	Sterimol/B1: 2.42115	Sterimol/B2: 3.69054	Sterimol/B3: 4.64437
Sterimol/B4: 5.9424	Sterimol/L: 18.4349

Surface and Volume Properties
Accessible surface: 558.177	Positive charged surface: 254.538	Negative charged surface: 303.64	Volume: 279
Hydrophobic surface: 416.107	Hydrophilic surface: 142.07

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.