MMsINC Database Search


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MMsINC code: MMs00140236

Type: Neutral
Formula: C₁₆H₁₀ClNO₃

SMILES:

Clc1ccccc1C(=O)Nc1cc2C=CC(Oc2cc1)=O

InChI:

InChI=1/C16H10ClNO3/c17-13-4-2-1-3-12(13)16(20)18-11-6-7-14-10(9-11)5-8-15(19)21-14/h1-9H,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4694 kcal/mol

Physical Properties
Molecular Weight: 299.713 g/mol	logS: -5.47528	SlogP: 3.5245	Reactive groups: 0

Topological Properties
Globularity: 0.0164109	Sterimol/B1: 2.097	Sterimol/B2: 3.52582	Sterimol/B3: 3.74938
Sterimol/B4: 5.66774	Sterimol/L: 16.6681

Surface and Volume Properties
Accessible surface: 494.544	Positive charged surface: 228.317	Negative charged surface: 266.226	Volume: 259.375
Hydrophobic surface: 399.992	Hydrophilic surface: 94.552

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.