CHEMBRIDGE-ZINC02893845

MMsINC code: MMs00737259

• Type: Neutral
• Formula: C₂₂H₂₆ClNO
• SMILES: Clc1ccc(Oc2cc(ccc2)CN2C3C(CCCC3)CCC2)cc1
• InChI: InChI=1/C22H26ClNO/c23-19-10-12-20(13-11-19)25-21-8-3-5-17(15-21)16-24-14-4-7-18-6-1-2-9-22(18)24/h3,5,8,10-13,15,18,22H,1-2,4,6-7,9,14,16H2/t18-,22-/m1/s1

Potential Energy
Epot(MMFF94)=85.0205 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 355.909 g/mol
• logS: -5.67141
• SlogP: 6.5533
• Reactive groups: 0

Topological Properties

• Globularity: 0.0662237
• Sterimol/B1: 2.38225
• Sterimol/B2: 2.44072
• Sterimol/B3: 5.56432
• Sterimol/B4: 5.93943
• Sterimol/L: 19.5786

Surface and Volume Properties

• Accessible surface: 620.224
• Positive charged surface: 388.041
• Negative charged surface: 232.183
• Volume: 356.875
• Hydrophobic surface: 615.012
• Hydrophilic surface: 5.2120000000001

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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: 1
• Oprea's lead like rule: 1