FDA-ZINC03831434

MMsINC code: MMs01727318

• Type: Ionized
• Formula: C₃₂H₅₄N₂O₄+2
• SMILES: O1CC[NH+](CC1)C1CC2(C(CC1O)CCC1C3CC([N+]4(CCCC4)CC=C)C(OC(=O)C)C3(CCC12)C)C
• InChI: InChI=1/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/p+1/t23-,24-,25+,26-,27-,28-,29+,30+,31-,32-/m0/s1

Potential Energy
Epot(MMFF94)=189.657 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 530.794 g/mol
• logS: -5.5346
• SlogP: 2.9904
• Reactive groups: 0

Topological Properties

• Globularity: 0.0854836
• Sterimol/B1: 2.26258
• Sterimol/B2: 4.19805
• Sterimol/B3: 4.84186
• Sterimol/B4: 10.1898
• Sterimol/L: 20.1041

Surface and Volume Properties

• Accessible surface: 804.991
• Positive charged surface: 638.665
• Negative charged surface: 166.326
• Volume: 556.75
• Hydrophobic surface: 654.441
• Hydrophilic surface: 150.55

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 10

Drug- and Lead-like Properties

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