MMsINC Database Search


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MMsINC code: MMs01634579

Type: Tautomer
Formula: C₁₆H₁₁Cl₂NO₄

SMILES:

Clc1ccc(Cl)cc1CC(=O)CC(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H11Cl2NO4/c17-12-3-6-15(18)11(7-12)8-14(20)9-16(21)10-1-4-13(5-2-10)19(22)23/h1-7H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6116 kcal/mol

Physical Properties
Molecular Weight: 352.173 g/mol	logS: -5.99124	SlogP: 4.28617	Reactive groups: 1

Topological Properties
Globularity: 0.0481868	Sterimol/B1: 2.46215	Sterimol/B2: 4.38242	Sterimol/B3: 4.96963
Sterimol/B4: 5.02761	Sterimol/L: 17.8895

Surface and Volume Properties
Accessible surface: 557.339	Positive charged surface: 208.691	Negative charged surface: 348.648	Volume: 290
Hydrophobic surface: 428.29	Hydrophilic surface: 129.049

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01634578
ENAMINE-ZINC05695074