MMsINC Database Search


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MMsINC code: MMs01115273

Type: Neutral
Formula: C₂₀H₁₃ClN₂O₅

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(Oc1ccccc1C(=O)Nc1ccccc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.636 kcal/mol

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

Topological Properties
Globularity: 0.117208	Sterimol/B1: 2.53019	Sterimol/B2: 4.94807	Sterimol/B3: 5.30513
Sterimol/B4: 11.0566	Sterimol/L: 14.7969

Surface and Volume Properties
Accessible surface: 619.746	Positive charged surface: 267.203	Negative charged surface: 352.543	Volume: 336.625
Hydrophobic surface: 499.929	Hydrophilic surface: 119.817

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.