MMsINC Database Search


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MMsINC code: MMs00608941

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₄

SMILES:

Clc1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2C)c(O)cc1

InChI:

InChI=1/C14H11ClN2O4/c1-8-2-4-10(17(20)21)7-12(8)16-14(19)11-6-9(15)3-5-13(11)18/h2-7,18H,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1344 kcal/mol

Physical Properties
Molecular Weight: 306.705 g/mol	logS: -4.67791	SlogP: 3.51452	Reactive groups: 0

Topological Properties
Globularity: 0.0276714	Sterimol/B1: 2.02326	Sterimol/B2: 2.50264	Sterimol/B3: 3.47454
Sterimol/B4: 8.02532	Sterimol/L: 14.3763

Surface and Volume Properties
Accessible surface: 505.879	Positive charged surface: 213.115	Negative charged surface: 292.765	Volume: 256
Hydrophobic surface: 359.481	Hydrophilic surface: 146.398

Pharmacophoric Properties
Hydrogen bond donors: 2	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.