PUBCHEM-ZINC03920657

MMsINC code: MMs03084610

• Type: Neutral
• Formula: C₃₀H₃₇NO₄
• SMILES: O(C(=O)C)C1(CCC2C3C(=C4C(=CC(=O)CC4)CC3)C(CC12C)c1ccc(N(C)C)cc1)C(=O)C
• InChI: InChI=1/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29-,30-/m0/s1

Potential Energy
Epot(MMFF94)=213.646 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 475.629 g/mol
• logS: -5.76079
• SlogP: 5.543
• Reactive groups: 1

Topological Properties

• Globularity: 0.27683
• Sterimol/B1: 2.46418
• Sterimol/B2: 4.03786
• Sterimol/B3: 5.34013
• Sterimol/B4: 12.2838
• Sterimol/L: 16.307

Surface and Volume Properties

• Accessible surface: 714.575
• Positive charged surface: 494.868
• Negative charged surface: 219.707
• Volume: 468.125
• Hydrophobic surface: 618.782
• Hydrophilic surface: 95.793

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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