MMsINC Database Search


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MMsINC code: MMs00733297

Type: Neutral
Formula: C₂₀H₁₅ClN₂O₅

SMILES:

Clc1cccc([N+](=O)[O-])c1Oc1ccc(cc1)C(=O)Nc1ccccc1OC

InChI:

InChI=1/C20H15ClN2O5/c1-27-18-8-3-2-6-16(18)22-20(24)13-9-11-14(12-10-13)28-19-15(21)5-4-7-17(19)23(25)26/h2-12H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.261 kcal/mol

Physical Properties
Molecular Weight: 398.802 g/mol	logS: -6.71248	SlogP: 5.3014	Reactive groups: 0

Topological Properties
Globularity: 0.0606654	Sterimol/B1: 2.36139	Sterimol/B2: 4.77573	Sterimol/B3: 5.17552
Sterimol/B4: 8.07906	Sterimol/L: 17.016

Surface and Volume Properties
Accessible surface: 632.339	Positive charged surface: 318.49	Negative charged surface: 313.849	Volume: 345.5
Hydrophobic surface: 526.209	Hydrophilic surface: 106.13

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.