MMsINC Database Search


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MMsINC code: MMs00622803

Type: Neutral
Formula: C₁₈H₂₀ClNO₂

SMILES:

Clc1ccc(OC(C(=O)Nc2cc(cc(c2)C)C)(C)C)cc1

InChI:

InChI=1/C18H20ClNO2/c1-12-9-13(2)11-15(10-12)20-17(21)18(3,4)22-16-7-5-14(19)6-8-16/h5-11H,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.438 kcal/mol

Physical Properties
Molecular Weight: 317.816 g/mol	logS: -5.76824	SlogP: 4.75294	Reactive groups: 0

Topological Properties
Globularity: 0.200985	Sterimol/B1: 2.41236	Sterimol/B2: 4.56232	Sterimol/B3: 6.23897
Sterimol/B4: 6.47854	Sterimol/L: 14.1769

Surface and Volume Properties
Accessible surface: 578.263	Positive charged surface: 312.778	Negative charged surface: 265.484	Volume: 308.25
Hydrophobic surface: 524.317	Hydrophilic surface: 53.946

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.