PUBCHEM-ZINC03751300

MMsINC code: MMs03070122

• Type: Neutral
• Formula: C₂₀H₂₂ClNO₃
• SMILES: Clc1cc(C(N2CCCCC2C(O)=O)c2ccccc2)c(OC)cc1
• InChI: InChI=1/C20H22ClNO3/c1-25-18-11-10-15(21)13-16(18)19(14-7-3-2-4-8-14)22-12-6-5-9-17(22)20(23)24/h2-4,7-8,10-11,13,17,19H,5-6,9,12H2,1H3,(H,23,24)/t17-,19+/m1/s1

Potential Energy
Epot(MMFF94)=117.149 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 359.853 g/mol
• logS: -4.55889
• SlogP: 4.4726
• Reactive groups: 0

Topological Properties

• Globularity: 0.367406
• Sterimol/B1: 2.56797
• Sterimol/B2: 5.09175
• Sterimol/B3: 6.9993
• Sterimol/B4: 8.38219
• Sterimol/L: 11.9904

Surface and Volume Properties

• Accessible surface: 573.497
• Positive charged surface: 359.271
• Negative charged surface: 214.225
• Volume: 337.25
• Hydrophobic surface: 517.568
• Hydrophilic surface: 55.929

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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