AURORAFEINCHEMIE-ZINC04028629

MMsINC code: MMs00462976

• Type: Neutral
• Formula: C₂₅H₃₅NO₅
• SMILES: O1C2C(C3OC34C(C2)(CCCC4C)C)C(CNCCc2cc(OC)c(OC)cc2)C1=O
• InChI: InChI=1/C25H35NO5/c1-15-6-5-10-24(2)13-20-21(22-25(15,24)31-22)17(23(27)30-20)14-26-11-9-16-7-8-18(28-3)19(12-16)29-4/h7-8,12,15,17,20-22,26H,5-6,9-11,13-14H2,1-4H3/t15-,17+,20+,21+,22-,24+,25-/m0/s1

Potential Energy
Epot(MMFF94)=137.797 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 429.557 g/mol
• logS: -4.06876
• SlogP: 3.36127
• Reactive groups: 1

Topological Properties

• Globularity: 0.043721
• Sterimol/B1: 2.07545
• Sterimol/B2: 3.96036
• Sterimol/B3: 5.58472
• Sterimol/B4: 5.59735
• Sterimol/L: 21.6583

Surface and Volume Properties

• Accessible surface: 708.825
• Positive charged surface: 536.614
• Negative charged surface: 172.211
• Volume: 419
• Hydrophobic surface: 599.636
• Hydrophilic surface: 109.189

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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