MMsINC Database Search


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MMsINC code: MMs03006279

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1ccccc1C(=O)NC(Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C17H16ClNO3/c1-22-17(21)15(11-12-7-3-2-4-8-12)19-16(20)13-9-5-6-10-14(13)18/h2-10,15H,11H2,1H3,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9252 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -4.50284	SlogP: 2.85407	Reactive groups: 0

Topological Properties
Globularity: 0.153156	Sterimol/B1: 2.13355	Sterimol/B2: 3.4486	Sterimol/B3: 5.08954
Sterimol/B4: 10.7328	Sterimol/L: 13.4457

Surface and Volume Properties
Accessible surface: 556.176	Positive charged surface: 310.745	Negative charged surface: 245.431	Volume: 296.875
Hydrophobic surface: 505.97	Hydrophilic surface: 50.206

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.