MMsINC Database Search


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MMsINC code: MMs00817473

Type: Neutral
Formula: C₁₇H₁₂ClNO₃

SMILES:

Clc1ccccc1COC(=O)C1=CC(=O)Nc2c1cccc2

InChI:

InChI=1/C17H12ClNO3/c18-14-7-3-1-5-11(14)10-22-17(21)13-9-16(20)19-15-8-4-2-6-12(13)15/h1-9H,10H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8531 kcal/mol

Physical Properties
Molecular Weight: 313.74 g/mol	logS: -5.13514	SlogP: 3.6853	Reactive groups: 0

Topological Properties
Globularity: 0.00477427	Sterimol/B1: 2.31768	Sterimol/B2: 2.43101	Sterimol/B3: 3.70117
Sterimol/B4: 6.53318	Sterimol/L: 14.7882

Surface and Volume Properties
Accessible surface: 505.562	Positive charged surface: 223.85	Negative charged surface: 281.712	Volume: 278
Hydrophobic surface: 392.298	Hydrophilic surface: 113.264

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.