NCID-ZINC06040810

MMsINC code: MMs02519107

• Type: Neutral
• Formula: C₃₀H₃₉NO₅
• SMILES: O(C)c1cc(ccc1OC)\C=C/1\CC2C3C(CCC2(C)\C\1=N\O)C1(C(CC(OC(=O)C)CC1)=CC3)C
• InChI: InChI=1/C30H39NO5/c1-18(32)36-22-10-12-29(2)21(17-22)7-8-23-24(29)11-13-30(3)25(23)16-20(28(30)31-33)14-19-6-9-26(34-4)27(15-19)35-5/h6-7,9,14-15,22-25,33H,8,10-13,16-17H2,1-5H3/b20-14+,31-28+/t22-,23+,24-,25-,29-,30-/m0/s1

Potential Energy
Epot(MMFF94)=212.874 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 493.644 g/mol
• logS: -6.12651
• SlogP: 6.4218
• Reactive groups: 0

Topological Properties

• Globularity: 0.0488068
• Sterimol/B1: 3.43764
• Sterimol/B2: 3.97333
• Sterimol/B3: 4.21387
• Sterimol/B4: 9.53542
• Sterimol/L: 21.8832

Surface and Volume Properties

• Accessible surface: 790.621
• Positive charged surface: 569.374
• Negative charged surface: 221.247
• Volume: 490
• Hydrophobic surface: 623.137
• Hydrophilic surface: 167.484

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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