MMsINC Database Search


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MMsINC code: MMs00168273

Type: Neutral
Formula: C₂₀H₁₃ClN₂O₅

SMILES:

Clc1ccc(cc1)C(Oc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1)=O

InChI:

InChI=1/C20H13ClN2O5/c21-15-8-4-14(5-9-15)20(25)28-18-3-1-2-16(12-18)22-19(24)13-6-10-17(11-7-13)23(26)27/h1-12H,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.87 kcal/mol

Physical Properties
Molecular Weight: 396.786 g/mol	logS: -6.99345	SlogP: 4.7197	Reactive groups: 0

Topological Properties
Globularity: 0.0464466	Sterimol/B1: 2.56139	Sterimol/B2: 3.2148	Sterimol/B3: 4.23311
Sterimol/B4: 9.36448	Sterimol/L: 20.0497

Surface and Volume Properties
Accessible surface: 640.506	Positive charged surface: 265.891	Negative charged surface: 374.615	Volume: 339.625
Hydrophobic surface: 490.759	Hydrophilic surface: 149.747

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.