FDA-ZINC03830871

MMsINC code: MMs01726789

• 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)=48.762 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: 0.129702
• Sterimol/B1: 2.28382
• Sterimol/B2: 4.63728
• Sterimol/B3: 5.83006
• Sterimol/B4: 10.4476
• Sterimol/L: 20.6208

Surface and Volume Properties

• Accessible surface: 867.348
• Positive charged surface: 556.225
• Negative charged surface: 311.124
• Volume: 558.75
• Hydrophobic surface: 679.887
• Hydrophilic surface: 187.461

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