MMsINC Database Search


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MMsINC code: MMs00628582

Type: Neutral
Formula: C₁₈H₂₀ClNO₂

SMILES:

Clc1cc(OC(C(=O)Nc2ccccc2C(C)C)C)ccc1

InChI:

InChI=1/C18H20ClNO2/c1-12(2)16-9-4-5-10-17(16)20-18(21)13(3)22-15-8-6-7-14(19)11-15/h4-13H,1-3H3,(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3327 kcal/mol

Physical Properties
Molecular Weight: 317.816 g/mol	logS: -5.6841	SlogP: 4.8694	Reactive groups: 0

Topological Properties
Globularity: 0.0565093	Sterimol/B1: 2.49934	Sterimol/B2: 2.7523	Sterimol/B3: 4.90704
Sterimol/B4: 7.43404	Sterimol/L: 15.7804

Surface and Volume Properties
Accessible surface: 575.517	Positive charged surface: 305.476	Negative charged surface: 270.041	Volume: 309.375
Hydrophobic surface: 482.577	Hydrophilic surface: 92.94

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.