MMsINC Database Search


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MMsINC code: MMs00505757

Type: Neutral
Formula: C₁₇H₁₁Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1OCC(Oc1c2ncccc2ccc1)=O

InChI:

InChI=1/C17H11Cl2NO3/c18-12-6-7-14(13(19)9-12)22-10-16(21)23-15-5-1-3-11-4-2-8-20-17(11)15/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6099 kcal/mol

Physical Properties
Molecular Weight: 348.185 g/mol	logS: -5.63288	SlogP: 4.526	Reactive groups: 0

Topological Properties
Globularity: 0.0591331	Sterimol/B1: 2.43563	Sterimol/B2: 3.8793	Sterimol/B3: 4.82777
Sterimol/B4: 7.17539	Sterimol/L: 17.5385

Surface and Volume Properties
Accessible surface: 572.586	Positive charged surface: 268.096	Negative charged surface: 299.079	Volume: 296.5
Hydrophobic surface: 523.662	Hydrophilic surface: 48.924

Pharmacophoric Properties
Hydrogen bond donors: 0	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.