MMsINC Database Search


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MMsINC code: MMs03470031

Type: Neutral
Formula: C₁₂H₁₁ClO₄

SMILES:

Clc1ccccc1CCC(=O)\C=C(/O)\C(O)=O

InChI:

InChI=1/C12H11ClO4/c13-10-4-2-1-3-8(10)5-6-9(14)7-11(15)12(16)17/h1-4,7,15H,5-6H2,(H,16,17)/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5162 kcal/mol

Physical Properties
Molecular Weight: 254.669 g/mol	logS: -2.54321	SlogP: 2.36817	Reactive groups: 1

Topological Properties
Globularity: 0.0666099	Sterimol/B1: 2.65296	Sterimol/B2: 2.94207	Sterimol/B3: 4.01279
Sterimol/B4: 5.43239	Sterimol/L: 15.6852

Surface and Volume Properties
Accessible surface: 461.057	Positive charged surface: 234.984	Negative charged surface: 226.072	Volume: 222.625
Hydrophobic surface: 298.474	Hydrophilic surface: 162.583

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs03470034 PUBCHEM-ZINC05974359	MMs03470032 PUBCHEM-ZINC05974359	MMs03470035 PUBCHEM-ZINC05974359
MMs03470036 PUBCHEM-ZINC05974359	MMs03470033 PUBCHEM-ZINC05974359