MMsINC Database Search


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MMsINC code: MMs00732894

Type: Neutral
Formula: C₁₇H₁₂ClNO₅

SMILES:

Clc1cc(C=2OC(=O)c3cc(OC(=O)C)ccc3N=2)c(OC)cc1

InChI:

InChI=1/C17H12ClNO5/c1-9(20)23-11-4-5-14-12(8-11)17(21)24-16(19-14)13-7-10(18)3-6-15(13)22-2/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3645 kcal/mol

Physical Properties
Molecular Weight: 345.738 g/mol	logS: -5.65335	SlogP: 3.5226	Reactive groups: 0

Topological Properties
Globularity: 0.0171195	Sterimol/B1: 2.86238	Sterimol/B2: 3.25207	Sterimol/B3: 5.17174
Sterimol/B4: 5.33193	Sterimol/L: 17.1304

Surface and Volume Properties
Accessible surface: 561.563	Positive charged surface: 305.11	Negative charged surface: 256.452	Volume: 295.25
Hydrophobic surface: 449.466	Hydrophilic surface: 112.097

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.