MMsINC Database Search


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MMsINC code: MMs01735760

Type: Neutral
Formula: C₁₆H₁₁ClN₂O₃

SMILES:

Clc1ccccc1C(=O)NC=1C(=O)Nc2c(cccc2)C=1O

InChI:

InChI=1/C16H11ClN2O3/c17-11-7-3-1-5-9(11)15(21)19-13-14(20)10-6-2-4-8-12(10)18-16(13)22/h1-8H,(H,19,21)(H2,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.285 kcal/mol

Physical Properties
Molecular Weight: 314.728 g/mol	logS: -4.62958	SlogP: 2.9487	Reactive groups: 0

Topological Properties
Globularity: 0.0379898	Sterimol/B1: 2.79164	Sterimol/B2: 3.2403	Sterimol/B3: 3.54757
Sterimol/B4: 5.58501	Sterimol/L: 16.429

Surface and Volume Properties
Accessible surface: 508.63	Positive charged surface: 250.951	Negative charged surface: 257.679	Volume: 270.875
Hydrophobic surface: 392.902	Hydrophilic surface: 115.728

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.