MICROSOURCE-ZINC03977764

MMsINC code: MMs02188344

• Type: Neutral
• Formula: C₃₀H₄₆NO₇P
• SMILES: P(OC(OC(=O)CC)C(C)C)(=O)(CCCCc1ccccc1)CC(=O)N1CC(CC1C(O)=O)C1CCCCC1
• InChI: InChI=1/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30+,39-/m1/s1

Potential Energy
Epot(MMFF94)=60.6612 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 563.672 g/mol
• logS: -6.42259
• SlogP: 5.05107
• Reactive groups: 1

Topological Properties

• Globularity: 0.292892
• Sterimol/B1: 2.07581
• Sterimol/B2: 2.38718
• Sterimol/B3: 9.96297
• Sterimol/B4: 12.5523
• Sterimol/L: 17.2122

Surface and Volume Properties

• Accessible surface: 911.483
• Positive charged surface: 639.641
• Negative charged surface: 271.842
• Volume: 557.875
• Hydrophobic surface: 726.906
• Hydrophilic surface: 184.577

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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