PUBCHEM-ZINC03743652

MMsINC code: MMs03067606

• Type: Neutral
• Formula: C₂₄H₂₄ClNO₃
• SMILES: Clc1cc(C(N2CCCC2C(O)=O)c2cc3c(cc2)cccc3)c(OCC)cc1
• InChI: InChI=1/C24H24ClNO3/c1-2-29-22-12-11-19(25)15-20(22)23(26-13-5-8-21(26)24(27)28)18-10-9-16-6-3-4-7-17(16)14-18/h3-4,6-7,9-12,14-15,21,23H,2,5,8,13H2,1H3,(H,27,28)/t21-,23+/m1/s1

Potential Energy
Epot(MMFF94)=120.389 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.913 g/mol
• logS: -6.56221
• SlogP: 5.6258
• Reactive groups: 0

Topological Properties

• Globularity: 0.316958
• Sterimol/B1: 2.192
• Sterimol/B2: 2.47389
• Sterimol/B3: 8.9325
• Sterimol/B4: 10.1142
• Sterimol/L: 15.1033

Surface and Volume Properties

• Accessible surface: 658.358
• Positive charged surface: 388.554
• Negative charged surface: 258.933
• Volume: 388.5
• Hydrophobic surface: 573.252
• Hydrophilic surface: 85.106

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: 1
• Oprea's lead like rule: 1