MMsINC Database Search


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MMsINC code: MMs02571356

Type: Neutral
Formula: C₂₀H₁₄ClNO₅

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(OCc1cc(Oc2ccccc2)ccc1)=O

InChI:

InChI=1/C20H14ClNO5/c21-18-10-9-15(12-19(18)22(24)25)20(23)26-13-14-5-4-8-17(11-14)27-16-6-2-1-3-7-16/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.998 kcal/mol

Physical Properties
Molecular Weight: 383.787 g/mol	logS: -6.84174	SlogP: 5.6639	Reactive groups: 0

Topological Properties
Globularity: 0.0788076	Sterimol/B1: 2.554	Sterimol/B2: 3.38718	Sterimol/B3: 4.98393
Sterimol/B4: 7.04095	Sterimol/L: 19.4719

Surface and Volume Properties
Accessible surface: 638.019	Positive charged surface: 292.51	Negative charged surface: 345.509	Volume: 333.75
Hydrophobic surface: 524.885	Hydrophilic surface: 113.134

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.