NCID-ZINC05663750

MMsINC code: MMs02484576

• Type: Neutral
• Formula: C₃₀H₃₆N₂O₄
• SMILES: OC1(C(=O)CO)C2(CC(O)C3C(C2CC1C)C=C(C1=Cc2n(ncc2CC13C)-c1ccccc1)C)C
• InChI: InChI=1/C30H36N2O4/c1-17-10-21-23-11-18(2)30(36,26(35)16-33)29(23,4)14-25(34)27(21)28(3)13-19-15-31-32(24(19)12-22(17)28)20-8-6-5-7-9-20/h5-10,12,15,18,21,23,25,27,33-34,36H,11,13-14,16H2,1-4H3/t18-,21-,23-,25-,27+,28-,29-,30-/m0/s1

Potential Energy
Epot(MMFF94)=272.413 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 488.628 g/mol
• logS: -4.63704
• SlogP: 3.72977
• Reactive groups: 1

Topological Properties

• Globularity: 0.0543314
• Sterimol/B1: 3.20097
• Sterimol/B2: 3.53459
• Sterimol/B3: 4.45557
• Sterimol/B4: 7.85816
• Sterimol/L: 20.6665

Surface and Volume Properties

• Accessible surface: 715.651
• Positive charged surface: 475.275
• Negative charged surface: 240.376
• Volume: 470.875
• Hydrophobic surface: 542.066
• Hydrophilic surface: 173.585

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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