MMsINC Database Search


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MMsINC code: MMs00499753

Type: Neutral
Formula: C₉H₉ClN₂O₄

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(N)CC(O)=O

InChI:

InChI=1/C9H9ClN2O4/c10-7-2-1-5(12(15)16)3-6(7)8(11)4-9(13)14/h1-3,8H,4,11H2,(H,13,14)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6123 kcal/mol

Physical Properties
Molecular Weight: 244.634 g/mol	logS: -2.45208	SlogP: 1.8182	Reactive groups: 0

Topological Properties
Globularity: 0.0972745	Sterimol/B1: 2.89722	Sterimol/B2: 3.55794	Sterimol/B3: 4.07392
Sterimol/B4: 5.37513	Sterimol/L: 13.0113

Surface and Volume Properties
Accessible surface: 409.762	Positive charged surface: 175.098	Negative charged surface: 234.664	Volume: 195.75
Hydrophobic surface: 188.01	Hydrophilic surface: 221.752

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.