PUBCHEM-ZINC03926592

MMsINC code: MMs03084730

• Type: Neutral
• Formula: C₃₄H₅₄ClNO₃
• SMILES: ClC1CC2C3C(CCC2(C)C1O)c1c(CC3CCCCCCCCCCC(=O)N(CCCC)C)cc(O)cc1
• InChI: InChI=1/C34H54ClNO3/c1-4-5-20-36(3)31(38)15-13-11-9-7-6-8-10-12-14-24-21-25-22-26(37)16-17-27(25)28-18-19-34(2)29(32(24)28)23-30(35)33(34)39/h16-17,22,24,28-30,32-33,37,39H,4-15,18-21,23H2,1-3H3/t24-,28-,29+,30-,32-,33+,34+/m1/s1

Potential Energy
Epot(MMFF94)=134.411 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 560.263 g/mol
• logS: -9.97269
• SlogP: 8.63197
• Reactive groups: 0

Topological Properties

• Globularity: 0.0353894
• Sterimol/B1: 2.22883
• Sterimol/B2: 6.21448
• Sterimol/B3: 6.27165
• Sterimol/B4: 8.55893
• Sterimol/L: 26.995

Surface and Volume Properties

• Accessible surface: 981.017
• Positive charged surface: 730.516
• Negative charged surface: 250.5
• Volume: 586.125
• Hydrophobic surface: 764.261
• Hydrophilic surface: 216.756

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0