MMsINC Database Search


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MMsINC code: MMs01251633

Type: Neutral
Formula: C₁₂H₁₂ClNO₅

SMILES:

ClCC(=O)Nc1cc(cc(c1)C(OC)=O)C(OC)=O

InChI:

InChI=1/C12H12ClNO5/c1-18-11(16)7-3-8(12(17)19-2)5-9(4-7)14-10(15)6-13/h3-5H,6H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4614 kcal/mol

Physical Properties
Molecular Weight: 285.683 g/mol	logS: -3.11571	SlogP: 1.4371	Reactive groups: 1

Topological Properties
Globularity: 0.0242868	Sterimol/B1: 1.969	Sterimol/B2: 2.47863	Sterimol/B3: 3.00317
Sterimol/B4: 9.52083	Sterimol/L: 15.1286

Surface and Volume Properties
Accessible surface: 515.085	Positive charged surface: 330.522	Negative charged surface: 184.563	Volume: 244.25
Hydrophobic surface: 317.585	Hydrophilic surface: 197.5

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.