MMsINC Database Search


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MMsINC code: MMs00427175

Type: Neutral
Formula: C₁₄H₉Cl₂NO₂

SMILES:

Clc1c(cccc1Cl)C1Oc2c(cccc2)C(=O)N1

InChI:

InChI=1/C14H9Cl2NO2/c15-10-6-3-5-9(12(10)16)14-17-13(18)8-4-1-2-7-11(8)19-14/h1-7,14H,(H,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1613 kcal/mol

Physical Properties
Molecular Weight: 294.137 g/mol	logS: -4.84744	SlogP: 3.9099	Reactive groups: 0

Topological Properties
Globularity: 0.31477	Sterimol/B1: 3.4302	Sterimol/B2: 3.51131	Sterimol/B3: 5.42594
Sterimol/B4: 5.67911	Sterimol/L: 12.1191

Surface and Volume Properties
Accessible surface: 458.568	Positive charged surface: 191.937	Negative charged surface: 266.631	Volume: 243.375
Hydrophobic surface: 382.13	Hydrophilic surface: 76.438

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.