FDA-ZINC03830873

MMsINC code: MMs01726793

• Type: Ionized
• Formula: C₃₀H₄₅NO₇P-
• 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)/p-1/t25-,26-,30+,39-/m1/s1

Potential Energy
Epot(MMFF94)=49.5233 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 562.664 g/mol
• logS: -6.68304
• SlogP: 3.71637
• Reactive groups: 1

Topological Properties

• Globularity: 0.125734
• Sterimol/B1: 2.38448
• Sterimol/B2: 3.1125
• Sterimol/B3: 7.4811
• Sterimol/B4: 14.6067
• Sterimol/L: 19.267

Surface and Volume Properties

• Accessible surface: 932.357
• Positive charged surface: 630.549
• Negative charged surface: 301.808
• Volume: 559.875
• Hydrophobic surface: 753.532
• Hydrophilic surface: 178.825

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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