MMsINC Database Search


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MMsINC code: MMs00622770

Type: Neutral
Formula: C₁₇H₂₄ClNO₂

SMILES:

Clc1ccc(OC(C(=O)N2C(CCCC2C)C)(C)C)cc1

InChI:

InChI=1/C17H24ClNO2/c1-12-6-5-7-13(2)19(12)16(20)17(3,4)21-15-10-8-14(18)9-11-15/h8-13H,5-7H2,1-4H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.909 kcal/mol

Physical Properties
Molecular Weight: 309.837 g/mol	logS: -4.29912	SlogP: 4.2869	Reactive groups: 0

Topological Properties
Globularity: 0.181249	Sterimol/B1: 2.34936	Sterimol/B2: 2.4149	Sterimol/B3: 5.39211
Sterimol/B4: 7.21641	Sterimol/L: 13.53

Surface and Volume Properties
Accessible surface: 514.255	Positive charged surface: 298.926	Negative charged surface: 215.329	Volume: 301.625
Hydrophobic surface: 436.473	Hydrophilic surface: 77.782

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.