MMsINC Database Search


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MMsINC code: MMs01445852

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂

SMILES:

Clc1cc(C)c(OC(C(=O)Nc2cc(ccc2)C#N)C)cc1

InChI:

InChI=1/C17H15ClN2O2/c1-11-8-14(18)6-7-16(11)22-12(2)17(21)20-15-5-3-4-13(9-15)10-19/h3-9,12H,1-2H3,(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3514 kcal/mol

Physical Properties
Molecular Weight: 314.772 g/mol	logS: -5.00459	SlogP: 3.9261	Reactive groups: 0

Topological Properties
Globularity: 0.0530479	Sterimol/B1: 2.67127	Sterimol/B2: 3.35082	Sterimol/B3: 4.46595
Sterimol/B4: 6.38915	Sterimol/L: 17.3413

Surface and Volume Properties
Accessible surface: 568.487	Positive charged surface: 282.656	Negative charged surface: 285.83	Volume: 294.875
Hydrophobic surface: 433.088	Hydrophilic surface: 135.399

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.