PUBCHEM-ZINC04177587

MMsINC code: MMs03096412

• Type: Neutral
• Formula: C₃₀H₄₃N₅O₇
• SMILES: O=C1N(C(OCc2ccccc2)=O)C(CC1)C(=O)NC(C(CC)C)C(=O)NC(C(CC)C)C(=O)N1CCCC1C(=O)N
• InChI: InChI=1/C30H43N5O7/c1-5-18(3)24(28(39)33-25(19(4)6-2)29(40)34-16-10-13-21(34)26(31)37)32-27(38)22-14-15-23(36)35(22)30(41)42-17-20-11-8-7-9-12-20/h7-9,11-12,18-19,21-22,24-25H,5-6,10,13-17H2,1-4H3,(H2,31,37)(H,32,38)(H,33,39)/t18-,19-,21+,22-,24-,25-/m0/s1

Potential Energy
Epot(MMFF94)=168.892 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 585.702 g/mol
• logS: -5.85628
• SlogP: 2.1187
• Reactive groups: 0

Topological Properties

• Globularity: 0.0644334
• Sterimol/B1: 2.49537
• Sterimol/B2: 4.41171
• Sterimol/B3: 7.39266
• Sterimol/B4: 7.70777
• Sterimol/L: 24.3335

Surface and Volume Properties

• Accessible surface: 901.355
• Positive charged surface: 611.134
• Negative charged surface: 290.221
• Volume: 556.375
• Hydrophobic surface: 655.644
• Hydrophilic surface: 245.711

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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