PUBCHEM-ZINC03872156

MMsINC code: MMs03081024

• Type: Neutral
• Formula: C₃₀H₃₁ClN₂O₇
• SMILES: Clc1cc2c(N(CC(C)(C)C)C(=O)C(OC2c2c3c(ccc2)cccc3)CC(=O)NC(CC(O)=O)C(O)=O)cc1
• InChI: InChI=1/C30H31ClN2O7/c1-30(2,3)16-33-23-12-11-18(31)13-21(23)27(20-10-6-8-17-7-4-5-9-19(17)20)40-24(28(33)37)15-25(34)32-22(29(38)39)14-26(35)36/h4-13,22,24,27H,14-16H2,1-3H3,(H,32,34)(H,35,36)(H,38,39)/t22-,24-,27+/m0/s1

Potential Energy
Epot(MMFF94)=208.759 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 567.038 g/mol
• logS: -6.9867
• SlogP: 4.8902
• Reactive groups: 0

Topological Properties

• Globularity: 0.178429
• Sterimol/B1: 2.71713
• Sterimol/B2: 3.73246
• Sterimol/B3: 7.23233
• Sterimol/B4: 9.08077
• Sterimol/L: 16.2747

Surface and Volume Properties

• Accessible surface: 735.524
• Positive charged surface: 410.647
• Negative charged surface: 318.215
• Volume: 506.75
• Hydrophobic surface: 488.879
• Hydrophilic surface: 246.645

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0