MMsINC Database Search


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MMsINC code: MMs02869538

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₄

SMILES:

Clc1cc(cc(Cl)c1OC(=O)c1cc([N+](=O)[O-])ccc1)C(C)(C)C

InChI:

InChI=1/C17H15Cl2NO4/c1-17(2,3)11-8-13(18)15(14(19)9-11)24-16(21)10-5-4-6-12(7-10)20(22)23/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.306 kcal/mol

Physical Properties
Molecular Weight: 368.216 g/mol	logS: -7.77733	SlogP: 5.4183	Reactive groups: 0

Topological Properties
Globularity: 0.0651556	Sterimol/B1: 3.23721	Sterimol/B2: 4.02891	Sterimol/B3: 5.47217
Sterimol/B4: 5.72018	Sterimol/L: 17.3185

Surface and Volume Properties
Accessible surface: 579.475	Positive charged surface: 232.646	Negative charged surface: 346.829	Volume: 312
Hydrophobic surface: 422.722	Hydrophilic surface: 156.753

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.