MMsINC Database Search


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MMsINC code: MMs00098865

Type: Neutral
Formula: C₁₆H₁₂ClNO₂

SMILES:

Clc1ccc(cc1)CNC(=O)c1oc2c(c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6768 kcal/mol

Physical Properties
Molecular Weight: 285.73 g/mol	logS: -5.63145	SlogP: 4.2826	Reactive groups: 0

Topological Properties
Globularity: 0.0491338	Sterimol/B1: 3.61795	Sterimol/B2: 3.61991	Sterimol/B3: 3.90563
Sterimol/B4: 5.27138	Sterimol/L: 17.0042

Surface and Volume Properties
Accessible surface: 529.613	Positive charged surface: 258.084	Negative charged surface: 265.686	Volume: 262
Hydrophobic surface: 467.008	Hydrophilic surface: 62.605

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