MMsINC Database Search


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MMsINC code: MMs01411590

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₃

SMILES:

Clc1cc(NC(=O)C(Oc2ccccc2C#N)C)c(OC)cc1

InChI:

InChI=1/C17H15ClN2O3/c1-11(23-15-6-4-3-5-12(15)10-19)17(21)20-14-9-13(18)7-8-16(14)22-2/h3-9,11H,1-2H3,(H,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.123 kcal/mol

Physical Properties
Molecular Weight: 330.771 g/mol	logS: -4.8945	SlogP: 3.62628	Reactive groups: 0

Topological Properties
Globularity: 0.0474275	Sterimol/B1: 2.1071	Sterimol/B2: 4.42985	Sterimol/B3: 5.00128
Sterimol/B4: 6.68913	Sterimol/L: 15.8536

Surface and Volume Properties
Accessible surface: 578.878	Positive charged surface: 317.301	Negative charged surface: 261.577	Volume: 304
Hydrophobic surface: 445.487	Hydrophilic surface: 133.391

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.