MMsINC Database Search


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MMsINC code: MMs02550006

Type: Neutral
Formula: C₁₂H₁₃ClO₃

SMILES:

Clc1ccc(cc1C)C(=O)CCCC(O)=O

InChI:

InChI=1/C12H13ClO3/c1-8-7-9(5-6-10(8)13)11(14)3-2-4-12(15)16/h5-7H,2-4H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3642 kcal/mol

Physical Properties
Molecular Weight: 240.686 g/mol	logS: -2.546	SlogP: 3.08602	Reactive groups: 0

Topological Properties
Globularity: 0.0159428	Sterimol/B1: 2.37635	Sterimol/B2: 2.41212	Sterimol/B3: 2.51191
Sterimol/B4: 5.6918	Sterimol/L: 15.812

Surface and Volume Properties
Accessible surface: 456.287	Positive charged surface: 247.023	Negative charged surface: 209.264	Volume: 221
Hydrophobic surface: 326.867	Hydrophilic surface: 129.42

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02550007
OAKWOOD-ZINC04253071