MMsINC Database Search


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MMsINC code: MMs03808987

Type: Neutral
Formula: C₁₇H₁₂ClNO₃

SMILES:

Clc1ccc(NC(=O)c2cc(O)c3c(cccc3)c2O)cc1

InChI:

InChI=1/C17H12ClNO3/c18-10-5-7-11(8-6-10)19-17(22)14-9-15(20)12-3-1-2-4-13(12)16(14)21/h1-9,20-21H,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2319 kcal/mol

Physical Properties
Molecular Weight: 313.74 g/mol	logS: -5.24314	SlogP: 4.1567	Reactive groups: 0

Topological Properties
Globularity: 0.0108194	Sterimol/B1: 2.55305	Sterimol/B2: 2.66157	Sterimol/B3: 4.1862
Sterimol/B4: 4.75951	Sterimol/L: 17.678

Surface and Volume Properties
Accessible surface: 529.597	Positive charged surface: 256.227	Negative charged surface: 262.299	Volume: 275.625
Hydrophobic surface: 417.289	Hydrophilic surface: 112.308

Pharmacophoric Properties
Hydrogen bond donors: 3	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.