AURORAFEINCHEMIE-ZINC04040508

MMsINC code: MMs00463962

• Type: Neutral
• Formula: C₂₄H₃₃NO₅
• SMILES: O1C2C(C3OC34C(C2)(CCCC4C)C)C(CNCc2cc(OC)c(OC)cc2)C1=O
• InChI: InChI=1/C24H33NO5/c1-14-6-5-9-23(2)11-19-20(21-24(14,23)30-21)16(22(26)29-19)13-25-12-15-7-8-17(27-3)18(10-15)28-4/h7-8,10,14,16,19-21,25H,5-6,9,11-13H2,1-4H3/t14-,16+,19+,20+,21-,23+,24-/m0/s1

Potential Energy
Epot(MMFF94)=134.739 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.53 g/mol
• logS: -4.00729
• SlogP: 3.5852
• Reactive groups: 1

Topological Properties

• Globularity: 0.0883441
• Sterimol/B1: 2.51345
• Sterimol/B2: 2.89224
• Sterimol/B3: 5.66082
• Sterimol/B4: 6.76409
• Sterimol/L: 19.376

Surface and Volume Properties

• Accessible surface: 678.818
• Positive charged surface: 513.142
• Negative charged surface: 165.676
• Volume: 404.5
• Hydrophobic surface: 566.845
• Hydrophilic surface: 111.973

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