MMsINC Database Search


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MMsINC code: MMs00669662

Type: Neutral
Formula: C₂₀H₁₅ClN₂O₅

SMILES:

Clc1cc([N+](=O)[O-])ccc1Oc1cc(ccc1)C(=O)Nc1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.675 kcal/mol

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

Topological Properties
Globularity: 0.0618477	Sterimol/B1: 2.97677	Sterimol/B2: 4.18965	Sterimol/B3: 5.00255
Sterimol/B4: 8.15482	Sterimol/L: 18.9548

Surface and Volume Properties
Accessible surface: 649.482	Positive charged surface: 312.396	Negative charged surface: 337.087	Volume: 345
Hydrophobic surface: 520.538	Hydrophilic surface: 128.944

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.