MMsINC Database Search


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MMsINC code: MMs02248329

Type: Neutral
Formula: C₁₂H₇ClO₄

SMILES:

Clc1c2c(OC(=O)C=C2)c(OC)c2occc12

InChI:

InChI=1/C12H7ClO4/c1-15-12-10-7(4-5-16-10)9(13)6-2-3-8(14)17-11(6)12/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.933 kcal/mol

Physical Properties
Molecular Weight: 250.637 g/mol	logS: -5.001	SlogP: 3.027	Reactive groups: 0

Topological Properties
Globularity: 0.0294072	Sterimol/B1: 2.14141	Sterimol/B2: 2.51136	Sterimol/B3: 2.93103
Sterimol/B4: 8.70495	Sterimol/L: 12.124

Surface and Volume Properties
Accessible surface: 411.982	Positive charged surface: 203.305	Negative charged surface: 203.486	Volume: 207.25
Hydrophobic surface: 331.119	Hydrophilic surface: 80.863

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

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Ions/Tautomers related molecules: no related molecules available.