MMsINC Database Search


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MMsINC code: MMs00000653

Type: Neutral
Formula: C₁₀H₆ClNO₃

SMILES:

Clc1cc2c([nH]c(C(O)=O)c2C=O)cc1

InChI:

InChI=1/C10H6ClNO3/c11-5-1-2-8-6(3-5)7(4-13)9(12-8)10(14)15/h1-4,12H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0519 kcal/mol

Physical Properties
Molecular Weight: 223.615 g/mol	logS: -2.5375	SlogP: 2.332	Reactive groups: 1

Topological Properties
Globularity: 1.58261e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09811	Sterimol/B3: 3.26085
Sterimol/B4: 5.51159	Sterimol/L: 12.4793

Surface and Volume Properties
Accessible surface: 383.798	Positive charged surface: 176.118	Negative charged surface: 201.868	Volume: 183.5
Hydrophobic surface: 215.556	Hydrophilic surface: 168.242

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs00000654
ACDBLOCKS-ZINC02534069