MMsINC Database Search


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MMsINC code: MMs00186212

Type: Neutral
Formula: C₂₀H₁₅ClN₂O₄

SMILES:

Clc1cc([N+](=O)[O-])c(cc1)C(=O)Nc1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C20H15ClN2O4/c21-15-6-11-18(19(12-15)23(25)26)20(24)22-16-7-9-17(10-8-16)27-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.708 kcal/mol

Physical Properties
Molecular Weight: 382.803 g/mol	logS: -6.69767	SlogP: 5.3459	Reactive groups: 0

Topological Properties
Globularity: 0.0318526	Sterimol/B1: 3.09021	Sterimol/B2: 4.0581	Sterimol/B3: 4.12231
Sterimol/B4: 4.93213	Sterimol/L: 21.67

Surface and Volume Properties
Accessible surface: 633.803	Positive charged surface: 286.72	Negative charged surface: 347.083	Volume: 337
Hydrophobic surface: 526.359	Hydrophilic surface: 107.444

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.