MMsINC Database Search


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MMsINC code: MMs02742199

Type: Neutral
Formula: C₁₄H₈Cl₃NO₅

SMILES:

Clc1cc(Cl)cc(Cl)c1Oc1cc(C(OC)=O)c([N+](=O)[O-])cc1

InChI:

InChI=1/C14H8Cl3NO5/c1-22-14(19)9-6-8(2-3-12(9)18(20)21)23-13-10(16)4-7(15)5-11(13)17/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.014 kcal/mol

Physical Properties
Molecular Weight: 376.579 g/mol	logS: -6.54242	SlogP: 5.1339	Reactive groups: 0

Topological Properties
Globularity: 0.078406	Sterimol/B1: 2.31017	Sterimol/B2: 4.299	Sterimol/B3: 5.07319
Sterimol/B4: 7.02416	Sterimol/L: 16.3459

Surface and Volume Properties
Accessible surface: 547.31	Positive charged surface: 201.437	Negative charged surface: 345.873	Volume: 284.875
Hydrophobic surface: 447.304	Hydrophilic surface: 100.006

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.