MMsINC Database Search


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MMsINC code: MMs01591420

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1cc(ccc1)C(NC(=O)COC(=O)c1ccccc1)C

InChI:

InChI=1/C17H16ClNO3/c1-12(14-8-5-9-15(18)10-14)19-16(20)11-22-17(21)13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9093 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -4.76858	SlogP: 3.4697	Reactive groups: 0

Topological Properties
Globularity: 0.0393064	Sterimol/B1: 2.18724	Sterimol/B2: 2.47426	Sterimol/B3: 5.25762
Sterimol/B4: 6.6572	Sterimol/L: 18.2679

Surface and Volume Properties
Accessible surface: 589.546	Positive charged surface: 300.378	Negative charged surface: 289.168	Volume: 295.625
Hydrophobic surface: 489.711	Hydrophilic surface: 99.835

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.