MMsINC Database Search


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MMsINC code: MMs03673027

Type: Neutral
Formula: C₉H₉ClN₂O₄

SMILES:

Clc1ccc([N+](=O)[O-])cc1CC(N)C(O)=O

InChI:

InChI=1/C9H9ClN2O4/c10-7-2-1-6(12(15)16)3-5(7)4-8(11)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)=75.9327 kcal/mol

Physical Properties
Molecular Weight: 244.634 g/mol	logS: -2.63163	SlogP: 1.20257	Reactive groups: 0

Topological Properties
Globularity: 0.0654905	Sterimol/B1: 2.91371	Sterimol/B2: 3.18425	Sterimol/B3: 3.97176
Sterimol/B4: 5.37531	Sterimol/L: 12.4993

Surface and Volume Properties
Accessible surface: 406.815	Positive charged surface: 179.274	Negative charged surface: 227.541	Volume: 195.875
Hydrophobic surface: 196.23	Hydrophilic surface: 210.585

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.