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MMsINC code: MMs03538682

Type: Neutral
Formula: C₁₀H₇Cl₂NO₄

SMILES:

ClC1(Cl)CC1(C(O)=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C10H7Cl2NO4/c11-10(12)5-9(10,8(14)15)6-2-1-3-7(4-6)13(16)17/h1-4H,5H2,(H,14,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.259 kcal/mol

Physical Properties
Molecular Weight: 276.075 g/mol	logS: -3.89223	SlogP: 2.9147	Reactive groups: 1

Topological Properties
Globularity: 0.109103	Sterimol/B1: 2.50836	Sterimol/B2: 2.55561	Sterimol/B3: 4.73427
Sterimol/B4: 6.5879	Sterimol/L: 11.9852

Surface and Volume Properties
Accessible surface: 421.304	Positive charged surface: 129.151	Negative charged surface: 292.153	Volume: 211
Hydrophobic surface: 135.304	Hydrophilic surface: 286

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs03538683
PUBCHEM-ZINC06092555