MMsINC Database Search


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MMsINC code: MMs02908834

Type: Neutral
Formula: C₁₈H₁₆ClNO₃

SMILES:

Clc1ccccc1-c1oc(cc1)\C=C(\C#N)/C(OC(CC)C)=O

InChI:

InChI=1/C18H16ClNO3/c1-3-12(2)22-18(21)13(11-20)10-14-8-9-17(23-14)15-6-4-5-7-16(15)19/h4-10,12H,3H2,1-2H3/b13-10+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9004 kcal/mol

Physical Properties
Molecular Weight: 329.783 g/mol	logS: -6.39662	SlogP: 4.84868	Reactive groups: 0

Topological Properties
Globularity: 0.0544491	Sterimol/B1: 2.22484	Sterimol/B2: 3.03591	Sterimol/B3: 5.27437
Sterimol/B4: 6.9063	Sterimol/L: 16.6445

Surface and Volume Properties
Accessible surface: 591.556	Positive charged surface: 318.429	Negative charged surface: 273.126	Volume: 311.75
Hydrophobic surface: 469.205	Hydrophilic surface: 122.351

Pharmacophoric Properties
Hydrogen bond donors: 0	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.