MMsINC Database Search


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MMsINC code: MMs00446125

Type: Neutral
Formula: C₁₆H₁₂ClNO₂

SMILES:

Clc1cc2NC(=O)C(Cc3ccccc3)=C(O)c2cc1

InChI:

InChI=1/C16H12ClNO2/c17-11-6-7-12-14(9-11)18-16(20)13(15(12)19)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3797 kcal/mol

Physical Properties
Molecular Weight: 285.73 g/mol	logS: -4.46252	SlogP: 3.80387	Reactive groups: 0

Topological Properties
Globularity: 0.117538	Sterimol/B1: 2.27338	Sterimol/B2: 3.64015	Sterimol/B3: 4.62128
Sterimol/B4: 5.23736	Sterimol/L: 14.6942

Surface and Volume Properties
Accessible surface: 481.446	Positive charged surface: 243.619	Negative charged surface: 237.826	Volume: 257.875
Hydrophobic surface: 400.408	Hydrophilic surface: 81.038

Pharmacophoric Properties
Hydrogen bond donors: 2	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.