AURORAFEINCHEMIE-ZINC04090162

MMsINC code: MMs00468507

• Type: Neutral
• Formula: C₂₅H₂₉NO₅
• SMILES: O(C)c1cc2c(cc1OC)CCN(C(=O)C1CCCCC1C(O)=O)C2c1ccccc1
• InChI: InChI=1/C25H29NO5/c1-30-21-14-17-12-13-26(24(27)18-10-6-7-11-19(18)25(28)29)23(16-8-4-3-5-9-16)20(17)15-22(21)31-2/h3-5,8-9,14-15,18-19,23H,6-7,10-13H2,1-2H3,(H,28,29)/t18-,19+,23-/m0/s1

Potential Energy
Epot(MMFF94)=124.094 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.509 g/mol
• logS: -4.56917
• SlogP: 4.16437
• Reactive groups: 0

Topological Properties

• Globularity: 0.209482
• Sterimol/B1: 2.32516
• Sterimol/B2: 3.38076
• Sterimol/B3: 5.89947
• Sterimol/B4: 9.69697
• Sterimol/L: 15.5972

Surface and Volume Properties

• Accessible surface: 670.068
• Positive charged surface: 495.807
• Negative charged surface: 174.261
• Volume: 405.375
• Hydrophobic surface: 566.52
• Hydrophilic surface: 103.548

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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