MMsINC Database Search


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MMsINC code: MMs01116133

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₂

SMILES:

Clc1cc(\C=C(/C(=O)NC2CCCCC2C)\C#N)c(O)cc1

InChI:

InChI=1/C17H19ClN2O2/c1-11-4-2-3-5-15(11)20-17(22)13(10-19)8-12-9-14(18)6-7-16(12)21/h6-9,11,15,21H,2-5H2,1H3,(H,20,22)/b13-8+/t11-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1745 kcal/mol

Physical Properties
Molecular Weight: 318.804 g/mol	logS: -4.46904	SlogP: 3.64748	Reactive groups: 0

Topological Properties
Globularity: 0.101323	Sterimol/B1: 2.25325	Sterimol/B2: 2.78995	Sterimol/B3: 5.95127
Sterimol/B4: 6.86403	Sterimol/L: 15.0961

Surface and Volume Properties
Accessible surface: 553.72	Positive charged surface: 307.889	Negative charged surface: 245.831	Volume: 303.5
Hydrophobic surface: 419.782	Hydrophilic surface: 133.938

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.