MMsINC Database Search


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MMsINC code: MMs02112178

Type: Neutral
Formula: C₁₄H₂₀ClNO

SMILES:

ClCC(C(=O)Nc1ccc(cc1)C(C)C)(C)C

InChI:

InChI=1/C14H20ClNO/c1-10(2)11-5-7-12(8-6-11)16-13(17)14(3,4)9-15/h5-8,10H,9H2,1-4H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4131 kcal/mol

Physical Properties
Molecular Weight: 253.773 g/mol	logS: -4.14207	SlogP: 4.0135	Reactive groups: 1

Topological Properties
Globularity: 0.075375	Sterimol/B1: 2.4565	Sterimol/B2: 3.60512	Sterimol/B3: 3.99597
Sterimol/B4: 4.73769	Sterimol/L: 15.7892

Surface and Volume Properties
Accessible surface: 499.125	Positive charged surface: 297.008	Negative charged surface: 202.117	Volume: 259.375
Hydrophobic surface: 344.171	Hydrophilic surface: 154.954

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