MMsINC Database Search


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MMsINC code: MMs00652335

Type: Neutral
Formula: C₂₀H₁₃ClN₂O₄

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(=O)NC1c2c(Oc3c1cccc3)cccc2

InChI:

InChI=1/C20H13ClN2O4/c21-15-10-9-12(11-16(15)23(25)26)20(24)22-19-13-5-1-3-7-17(13)27-18-8-4-2-6-14(18)19/h1-11,19H,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1747 kcal/mol

Physical Properties
Molecular Weight: 380.787 g/mol	logS: -7.14028	SlogP: 4.9688	Reactive groups: 0

Topological Properties
Globularity: 0.111909	Sterimol/B1: 2.40864	Sterimol/B2: 2.508	Sterimol/B3: 4.93844
Sterimol/B4: 9.47331	Sterimol/L: 15.4283

Surface and Volume Properties
Accessible surface: 594.617	Positive charged surface: 253.24	Negative charged surface: 341.376	Volume: 326.75
Hydrophobic surface: 498.204	Hydrophilic surface: 96.413

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