CHEMSTAR-ZINC04016475

MMsINC code: MMs01087503

• Type: Neutral
• Formula: C₂₇H₃₆N₄O₇
• SMILES: O(Cc1ccccc1)c1ccc(cc1)CC(NC(=O)CNC(OC(C)(C)C)=O)C(=O)NC(C(O)C)C(=O)N
• InChI: InChI=1/C27H36N4O7/c1-17(32)23(24(28)34)31-25(35)21(30-22(33)15-29-26(36)38-27(2,3)4)14-18-10-12-20(13-11-18)37-16-19-8-6-5-7-9-19/h5-13,17,21,23,32H,14-16H2,1-4H3,(H2,28,34)(H,29,36)(H,30,33)(H,31,35)/t17-,21-,23-/m1/s1

Potential Energy
Epot(MMFF94)=127.011 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 528.606 g/mol
• logS: -5.21758
• SlogP: 1.43487
• Reactive groups: 0

Topological Properties

• Globularity: 0.0751632
• Sterimol/B1: 2.27103
• Sterimol/B2: 4.62086
• Sterimol/B3: 6.38065
• Sterimol/B4: 12.3718
• Sterimol/L: 21.1093

Surface and Volume Properties

• Accessible surface: 917.331
• Positive charged surface: 586.309
• Negative charged surface: 331.022
• Volume: 506.75
• Hydrophobic surface: 603.32
• Hydrophilic surface: 314.011

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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