MMsINC Database Search


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MMsINC code: MMs00504685

Type: Neutral
Formula: C₁₅H₁₂ClNO₄

SMILES:

Clc1cc([N+](=O)[O-])ccc1C(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C15H12ClNO4/c1-2-21-12-6-3-10(4-7-12)15(18)13-8-5-11(17(19)20)9-14(13)16/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4686 kcal/mol

Physical Properties
Molecular Weight: 305.717 g/mol	logS: -5.3598	SlogP: 3.8779	Reactive groups: 0

Topological Properties
Globularity: 0.0652148	Sterimol/B1: 2.82808	Sterimol/B2: 3.42825	Sterimol/B3: 4.81504
Sterimol/B4: 6.42915	Sterimol/L: 15.7207

Surface and Volume Properties
Accessible surface: 519.05	Positive charged surface: 235.142	Negative charged surface: 283.908	Volume: 266.375
Hydrophobic surface: 377.363	Hydrophilic surface: 141.687

Pharmacophoric Properties
Hydrogen bond donors: 0	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.