PUBCHEM-ZINC03874711

MMsINC code: MMs03082525

• Type: Neutral
• Formula: C₂₇H₃₃N₃O₉
• SMILES: O(C(C(O)=O)C(O)=O)c1ccc(cc1)CC(NC(=O)NC(Cc1ccccc1)C(O)=O)C(=O)NCCCCC
• InChI: InChI=1/C27H33N3O9/c1-2-3-7-14-28-23(31)20(15-18-10-12-19(13-11-18)39-22(25(34)35)26(36)37)29-27(38)30-21(24(32)33)16-17-8-5-4-6-9-17/h4-6,8-13,20-22H,2-3,7,14-16H2,1H3,(H,28,31)(H,32,33)(H,34,35)(H,36,37)(H2,29,30,38)/t20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=83.8645 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 543.573 g/mol
• logS: -5.03296
• SlogP: 1.81574
• Reactive groups: 1

Topological Properties

• Globularity: 0.0576104
• Sterimol/B1: 3.10183
• Sterimol/B2: 4.76322
• Sterimol/B3: 7.66492
• Sterimol/B4: 9.28244
• Sterimol/L: 20.4656

Surface and Volume Properties

• Accessible surface: 865.216
• Positive charged surface: 542.474
• Negative charged surface: 322.742
• Volume: 502
• Hydrophobic surface: 513.888
• Hydrophilic surface: 351.328

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0