MMsINC Database Search


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MMsINC code: MMs02893622

Type: Ionized
Formula: C₁₇H₁₀Cl₂NO₂-

SMILES:

Clc1ccccc1-c1nc2c(ccc(Cl)c2C)c(c1)C(=O)[O-]

InChI:

InChI=1/C17H11Cl2NO2/c1-9-13(18)7-6-10-12(17(21)22)8-15(20-16(9)10)11-4-2-3-5-14(11)19/h2-8H,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8149 kcal/mol

Physical Properties
Molecular Weight: 331.178 g/mol	logS: -6.2275	SlogP: 3.88052	Reactive groups: 0

Topological Properties
Globularity: 0.076457	Sterimol/B1: 2.13018	Sterimol/B2: 3.12156	Sterimol/B3: 4.77652
Sterimol/B4: 9.00409	Sterimol/L: 14.3124

Surface and Volume Properties
Accessible surface: 516.612	Positive charged surface: 200.596	Negative charged surface: 308.83	Volume: 284.875
Hydrophobic surface: 426.088	Hydrophilic surface: 90.524

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs02893621
PUBCHEM-ZINC02526023